(3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H17N3O4S — CID 2523318

About (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2523318) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 2523318
• Molecular Formula: C20H17N3O4S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.09
• IUPAC Name: (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: NC(=O)c1ccsc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
• InChI: InChI=1S/C20H17N3O4S/c21-17(24)14-7-9-28-19(14)22-18(25)15-10-12-4-1-2-5-13(12)11-23(15)20(26)16-6-3-8-27-16/h1-9,15H,10-11H2,(H2,21,24)(H,22,25)/t15-/m0/s1
• InChIKey: BGGBQONUITZYLA-HNNXBMFYSA-N
• XLogP: 2.65
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2523318) is (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)c1ccsc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1.

What is the InChIKey of (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is BGGBQONUITZYLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c21-17(24)14-7-9-28-19(14)22-18(25)15-10-12-4-1-2-5-13(12)11-23(15)20(26)16-6-3-8-27-16/h1-9,15H,10-11H2,(H2,21,24)(H,22,25)/t15-/m0/s1.

What are the key properties of (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2523318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).