ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

C20H25NO3S2 — CID 3585031

About ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3585031) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3585031
• Molecular Formula: C20H25NO3S2
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.13
• IUPAC Name: ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2csc3c2CCC(CC)C3)sc(C)c1C
• InChI: InChI=1S/C20H25NO3S2/c1-5-13-7-8-14-15(10-25-16(14)9-13)18(22)21-19-17(20(23)24-6-2)11(3)12(4)26-19/h10,13H,5-9H2,1-4H3,(H,21,22)
• InChIKey: DOQQWTJTSHVPRG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 3585031) is ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2csc3c2CCC(CC)C3)sc(C)c1C.

What is the InChIKey of ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is DOQQWTJTSHVPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-5-13-7-8-14-15(10-25-16(14)9-13)18(22)21-19-17(20(23)24-6-2)11(3)12(4)26-19/h10,13H,5-9H2,1-4H3,(H,21,22).

What are the key properties of ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 391.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3585031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).