ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate

C21H21NO3S2 — CID 7027911

About ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate

ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate (PubChem CID 7027911) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
• PubChem CID: 7027911
• Molecular Formula: C21H21NO3S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.10
• IUPAC Name: ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1csc(C)c1
• InChI: InChI=1S/C21H21NO3S2/c1-4-25-21(24)17-11-18(14(3)15-8-6-5-7-9-15)27-20(17)22-19(23)16-10-13(2)26-12-16/h5-12,14H,4H2,1-3H3,(H,22,23)/t14-/m0/s1
• InChIKey: DMECOTVQGDYIOR-AWEZNQCLSA-N
• XLogP: 5.70
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate (CID 7027911) is ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate is CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1csc(C)c1.

What is the InChIKey of ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?

The InChIKey is DMECOTVQGDYIOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-4-25-21(24)17-11-18(14(3)15-8-6-5-7-9-15)27-20(17)22-19(23)16-10-13(2)26-12-16/h5-12,14H,4H2,1-3H3,(H,22,23)/t14-/m0/s1.

What are the key properties of ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?

ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate is sourced from PubChem (CID 7027911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).