[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate

C27H23N3O3S — CID 59544663

IUPAC[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C27H23N3O3S/c31-26(30-23-10-4-5-11-24(23)34)22-14-12-21(13-15-22)25(20-8-2-1-3-9-20)33-27(32)29-18-19-7-6-16-28-17-19/h1-17,25,34H,18H2,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyMIPQMXJXJVRCFB-VWLOTQADSA-N
MW469.57 g/mol
LogP5.64
Rot. Bonds7

About [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate

[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate (PubChem CID 59544663) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate
PubChem CID59544663
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C27H23N3O3S/c31-26(30-23-10-4-5-11-24(23)34)22-14-12-21(13-15-22)25(20-8-2-1-3-9-20)33-27(32)29-18-19-7-6-16-28-17-19/h1-17,25,34H,18H2,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyMIPQMXJXJVRCFB-VWLOTQADSA-N
XLogP5.64
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate (CID 59544663) is [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate is O=C(NCc1cccnc1)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is MIPQMXJXJVRCFB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23N3O3S/c31-26(30-23-10-4-5-11-24(23)34)22-14-12-21(13-15-22)25(20-8-2-1-3-9-20)33-27(32)29-18-19-7-6-16-28-17-19/h1-17,25,34H,18H2,(H,29,32)(H,30,31)/t25-/m0/s1.
What are the key properties of [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate?
[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 469.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 59544663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).