2-chloroethyl N-(3-carbamoyl-4-methylthiophen-2-yl)carbamate

• ChemBase ID: 82161
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: N(c1c(c(cs1)C)C(=O)N)C(=O)OCCCl
• Canonical SMILES: Cc1csc(c1C(=O)N)NC(=O)OCCCl
• InChI: InChI=1S/C9H11ClN2O3S/c1-5-4-16-8(6(5)7(11)13)12-9(14)15-3-2-10/h4H,2-3H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: RGGHDFIQYJDXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl N-(3-carbamoyl-4-methylthiophen-2-yl)carbamate
• IUPAC Traditional name: 2-chloroethyl N-(3-carbamoyl-4-methylthiophen-2-yl)carbamate
• Synonyms: 2-chloroethyl N-[3-(aminocarbonyl)-4-methyl-2-thienyl]carbamate

Database IDs

• MDL Number: MFCD01313763
• PubChem SID: 162069280
• PubChem CID: 2778175

CALCULATED PROPERTIES

• Acid pKa: 11.175261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8052359
• LogD (pH = 7.4): 1.8051677
• Log P: 1.8052368
• Molar Refractivity: 62.2732 cm^3
• Polarizability: 23.063484 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true