S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate

C30H33N3O4S — CID 87787509

About S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate

S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate (PubChem CID 87787509) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate.

Molecular Properties

• Compound Name: S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate
• PubChem CID: 87787509
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate
• SMILES: COc1cc(CC(=O)N2CCCC2Cc2cccc(C(=O)SC)c2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H33N3O4S/c1-20-8-4-5-12-25(20)31-30(36)32-26-14-13-22(18-27(26)37-2)19-28(34)33-15-7-11-24(33)17-21-9-6-10-23(16-21)29(35)38-3/h4-6,8-10,12-14,16,18,24H,7,11,15,17,19H2,1-3H3,(H2,31,32,36)
• InChIKey: RBHRAXNODFLTTA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate?

The IUPAC name of S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate (CID 87787509) is S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate.

What is the SMILES notation for S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate?

The canonical SMILES for S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate is COc1cc(CC(=O)N2CCCC2Cc2cccc(C(=O)SC)c2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate?

The InChIKey is RBHRAXNODFLTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-20-8-4-5-12-25(20)31-30(36)32-26-14-13-22(18-27(26)37-2)19-28(34)33-15-7-11-24(33)17-21-9-6-10-23(16-21)29(35)38-3/h4-6,8-10,12-14,16,18,24H,7,11,15,17,19H2,1-3H3,(H2,31,32,36).

What are the key properties of S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate?

S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate has a molecular weight of 531.68 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate is sourced from PubChem (CID 87787509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).