methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate

C30H34N6O3S — CID 139633021

About methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate

methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 139633021) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate
• PubChem CID: 139633021
• Molecular Formula: C30H34N6O3S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.24
• IUPAC Name: methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate
• SMILES: CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=S)NC(Cc1ccc(OC)cc1)C(=O)OC
• InChI: InChI=1S/C30H34N6O3S/c1-4-5-18-36(30(40)31-27(29(37)39-3)19-21-12-16-24(38-2)17-13-21)20-22-10-14-23(15-11-22)25-8-6-7-9-26(25)28-32-34-35-33-28/h6-17,27H,4-5,18-20H2,1-3H3,(H,31,40)(H,32,33,34,35)
• InChIKey: PNOKCXJLTKVPDE-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate?

The IUPAC name of methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate (CID 139633021) is methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=S)NC(Cc1ccc(OC)cc1)C(=O)OC.

What is the InChIKey of methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate?

The InChIKey is PNOKCXJLTKVPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-4-5-18-36(30(40)31-27(29(37)39-3)19-21-12-16-24(38-2)17-13-21)20-22-10-14-23(15-11-22)25-8-6-7-9-26(25)28-32-34-35-33-28/h6-17,27H,4-5,18-20H2,1-3H3,(H,31,40)(H,32,33,34,35).

What are the key properties of methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate?

methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 558.71 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 139633021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).