phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate

C30H29ClN4O4S — CID 88855484

About phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate

phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate (PubChem CID 88855484) has the molecular formula C30H29ClN4O4S and a molecular weight of 577.11 g/mol. Its IUPAC name is phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
• PubChem CID: 88855484
• Molecular Formula: C30H29ClN4O4S
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.16
• IUPAC Name: phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
• SMILES: C=S(=O)(Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H29ClN4O4S/c1-21-19-38-17-16-35(21)28-18-25(20-40(2,37)27-14-10-23(31)11-15-27)32-29(34-28)22-8-12-24(13-9-22)33-30(36)39-26-6-4-3-5-7-26/h3-15,18,21H,2,16-17,19-20H2,1H3,(H,33,36)/t21-,40?/m0/s1
• InChIKey: WNNKLONNXMMZBD-IJMHSEOPSA-N
• XLogP: 5.91
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
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 phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?

The IUPAC name of phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate (CID 88855484) is phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate.

What is the SMILES notation for phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?

The canonical SMILES for phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate is C=S(=O)(Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1)c1ccc(Cl)cc1.

What is the InChIKey of phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?

The InChIKey is WNNKLONNXMMZBD-IJMHSEOPSA-N. The full InChI is InChI=1S/C30H29ClN4O4S/c1-21-19-38-17-16-35(21)28-18-25(20-40(2,37)27-14-10-23(31)11-15-27)32-29(34-28)22-8-12-24(13-9-22)33-30(36)39-26-6-4-3-5-7-26/h3-15,18,21H,2,16-17,19-20H2,1H3,(H,33,36)/t21-,40?/m0/s1.

What are the key properties of phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?

phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 577.11 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 88855484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).