(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H20N4O3S3 — CID 41308287

About (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41308287) has the molecular formula C20H20N4O3S3 and a molecular weight of 460.61 g/mol. Its IUPAC name is (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 41308287
• Molecular Formula: C20H20N4O3S3
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.07
• IUPAC Name: (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(SCc2ccccc2)ns1
• InChI: InChI=1S/C20H20N4O3S3/c1-30(26,27)24-12-16-10-6-5-9-15(16)11-17(24)18(25)21-19-22-20(23-29-19)28-13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,21,22,23,25)/t17-/m0/s1
• InChIKey: YXTRQNISAFEQCN-KRWDZBQOSA-N
• XLogP: 3.16
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41308287) is (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(SCc2ccccc2)ns1.

What is the InChIKey of (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YXTRQNISAFEQCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O3S3/c1-30(26,27)24-12-16-10-6-5-9-15(16)11-17(24)18(25)21-19-22-20(23-29-19)28-13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,21,22,23,25)/t17-/m0/s1.

What are the key properties of (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 460.61 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41308287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).