ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C29H25N3O3S3 — CID 5098094

About ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5098094) has the molecular formula C29H25N3O3S3 and a molecular weight of 559.74 g/mol. Its IUPAC name is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 5098094
• Molecular Formula: C29H25N3O3S3
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.11
• IUPAC Name: ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C29H25N3O3S3/c1-2-35-29(34)25-19-14-15-32(16-18-8-4-3-5-9-18)17-24(19)38-28(25)31-26(33)22-12-13-23(36-22)27-30-20-10-6-7-11-21(20)37-27/h3-13H,2,14-17H2,1H3,(H,31,33)
• InChIKey: NLUBJRGTDIZSGY-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5098094) is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is NLUBJRGTDIZSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S3/c1-2-35-29(34)25-19-14-15-32(16-18-8-4-3-5-9-18)17-24(19)38-28(25)31-26(33)22-12-13-23(36-22)27-30-20-10-6-7-11-21(20)37-27/h3-13H,2,14-17H2,1H3,(H,31,33).

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

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 559.74 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5098094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).