10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 60082
• Molecular Formular: C12H15N3OS2
• Molecular Mass: 281.397
• Monoisotopic Mass: 281.06565412
• SMILES: c12c(c(=O)[nH]c(n1)CSCCN)c1c(s2)CCC1
• Canonical SMILES: NCCSCc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C12H15N3OS2/c13-4-5-17-6-9-14-11(16)10-7-2-1-3-8(7)18-12(10)15-9/h1-6,13H2,(H,14,15,16)
• InChIKey: BNYMMPYECXDWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one; 10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one; 10-{[(2-aminoethyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 2-{[(2-Aminoethyl)thio]methyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one; 2-(((2-aminoethyl)thio)methyl)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one

Database IDs

• MDL Number: MFCD11982977
• PubChem SID: 162025823
• PubChem CID: 38999999

CALCULATED PROPERTIES

• Acid pKa: 9.193098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5802639
• LogD (pH = 7.4): -0.7226714
• Log P: 0.7616013
• Molar Refractivity: 77.1081 cm^3
• Polarizability: 28.441372 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false