(3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H23N3O4S — CID 2530140

About (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2530140) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 2530140
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)sc2c1CCCC2
• InChI: InChI=1S/C24H23N3O4S/c25-21(28)20-16-8-3-4-10-19(16)32-23(20)26-22(29)17-12-14-6-1-2-7-15(14)13-27(17)24(30)18-9-5-11-31-18/h1-2,5-7,9,11,17H,3-4,8,10,12-13H2,(H2,25,28)(H,26,29)/t17-/m0/s1
• InChIKey: XOZIRUJJZSHEHG-KRWDZBQOSA-N
• XLogP: 3.52
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2530140) is (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)c1c(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)sc2c1CCCC2.

What is the InChIKey of (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is XOZIRUJJZSHEHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23N3O4S/c25-21(28)20-16-8-3-4-10-19(16)32-23(20)26-22(29)17-12-14-6-1-2-7-15(14)13-27(17)24(30)18-9-5-11-31-18/h1-2,5-7,9,11,17H,3-4,8,10,12-13H2,(H2,25,28)(H,26,29)/t17-/m0/s1.

What are the key properties of (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2530140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).