3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide

C27H27N5O4S2 — CID 10721365

About 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide

3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 10721365) has the molecular formula C27H27N5O4S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide
• PubChem CID: 10721365
• Molecular Formula: C27H27N5O4S2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.15
• IUPAC Name: 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide
• SMILES: COc1ccc2ccc(S(=O)(=O)N(Cc3ccn[nH]3)[C@H]3CCN(Cc4cccc(C(N)=S)c4)C3=O)cc2c1
• InChI: InChI=1S/C27H27N5O4S2/c1-36-23-7-5-19-6-8-24(15-21(19)14-23)38(34,35)32(17-22-9-11-29-30-22)25-10-12-31(27(25)33)16-18-3-2-4-20(13-18)26(28)37/h2-9,11,13-15,25H,10,12,16-17H2,1H3,(H2,28,37)(H,29,30)/t25-/m0/s1
• InChIKey: HNTIDUSVBHRBST-VWLOTQADSA-N
• XLogP: 3.20
• TPSA: 121.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide?

The IUPAC name of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide (CID 10721365) is 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide.

What is the SMILES notation for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide?

The canonical SMILES for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide is COc1ccc2ccc(S(=O)(=O)N(Cc3ccn[nH]3)[C@H]3CCN(Cc4cccc(C(N)=S)c4)C3=O)cc2c1.

What is the InChIKey of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide?

The InChIKey is HNTIDUSVBHRBST-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N5O4S2/c1-36-23-7-5-19-6-8-24(15-21(19)14-23)38(34,35)32(17-22-9-11-29-30-22)25-10-12-31(27(25)33)16-18-3-2-4-20(13-18)26(28)37/h2-9,11,13-15,25H,10,12,16-17H2,1H3,(H2,28,37)(H,29,30)/t25-/m0/s1.

What are the key properties of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide?

3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 549.68 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 10721365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).