6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C32H33N3O6S2 — CID 18897870

About 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18897870) has the molecular formula C32H33N3O6S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 18897870
• Molecular Formula: C32H33N3O6S2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.18
• IUPAC Name: 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C32H33N3O6S2/c1-41-32(40)28-25-14-15-35(17-20-8-3-2-4-9-20)18-26(25)43-30(28)34-27(36)19-42-22-11-7-10-21(16-22)33-29(37)23-12-5-6-13-24(23)31(38)39/h2-11,16,23-24H,12-15,17-19H2,1H3,(H,33,37)(H,34,36)(H,38,39)
• InChIKey: LTIQQDUPSFIQNZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18897870) is 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is LTIQQDUPSFIQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6S2/c1-41-32(40)28-25-14-15-35(17-20-8-3-2-4-9-20)18-26(25)43-30(28)34-27(36)19-42-22-11-7-10-21(16-22)33-29(37)23-12-5-6-13-24(23)31(38)39/h2-11,16,23-24H,12-15,17-19H2,1H3,(H,33,37)(H,34,36)(H,38,39).

What are the key properties of 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 619.77 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18897870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).