(3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H22N4O3S2 — CID 55938579

About (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55938579) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55938579
• Molecular Formula: C24H22N4O3S2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.11
• IUPAC Name: (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(Nc1cccc(Cn2cccn2)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C24H22N4O3S2/c29-24(26-21-9-3-6-18(14-21)16-27-12-5-11-25-27)22-15-19-7-1-2-8-20(19)17-28(22)33(30,31)23-10-4-13-32-23/h1-14,22H,15-17H2,(H,26,29)/t22-/m0/s1
• InChIKey: RKRBEOFCTIIAOS-QFIPXVFZSA-N
• XLogP: 3.75
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55938579) is (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1cccc(Cn2cccn2)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.

What is the InChIKey of (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is RKRBEOFCTIIAOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c29-24(26-21-9-3-6-18(14-21)16-27-12-5-11-25-27)22-15-19-7-1-2-8-20(19)17-28(22)33(30,31)23-10-4-13-32-23/h1-14,22H,15-17H2,(H,26,29)/t22-/m0/s1.

What are the key properties of (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55938579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).