(3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H19N3O3S — CID 41259919

About (3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41259919) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is (3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 41259919
• Molecular Formula: C24H19N3O3S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.11
• IUPAC Name: (3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
• InChI: InChI=1S/C24H19N3O3S/c28-22(26-19-9-7-16(8-10-19)23-25-11-13-31-23)20-14-17-4-1-2-5-18(17)15-27(20)24(29)21-6-3-12-30-21/h1-13,20H,14-15H2,(H,26,28)/t20-/m0/s1
• InChIKey: IAICMIKKMGQQHR-FQEVSTJZSA-N
• XLogP: 4.61
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41259919) is (3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1.

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

The InChIKey is IAICMIKKMGQQHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19N3O3S/c28-22(26-19-9-7-16(8-10-19)23-25-11-13-31-23)20-14-17-4-1-2-5-18(17)15-27(20)24(29)21-6-3-12-30-21/h1-13,20H,14-15H2,(H,26,28)/t20-/m0/s1.

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

(3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41259919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).