ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H19ClN2O3S2 — CID 5146460

About ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5146460) has the molecular formula C20H19ClN2O3S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 5146460
• Molecular Formula: C20H19ClN2O3S2
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.05
• IUPAC Name: ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCN(C)C2
• InChI: InChI=1S/C20H19ClN2O3S2/c1-3-26-20(25)15-11-8-9-23(2)10-14(11)28-19(15)22-18(24)17-16(21)12-6-4-5-7-13(12)27-17/h4-7H,3,8-10H2,1-2H3,(H,22,24)
• InChIKey: DDVQVSDNJLJGNC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5146460) is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCN(C)C2.

What is the InChIKey of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is DDVQVSDNJLJGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S2/c1-3-26-20(25)15-11-8-9-23(2)10-14(11)28-19(15)22-18(24)17-16(21)12-6-4-5-7-13(12)27-17/h4-7H,3,8-10H2,1-2H3,(H,22,24).

What are the key properties of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 434.97 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5146460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).