N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C31H25N5O5S — CID 162651856

IUPACN-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NNC(=O)c4ccccc4O)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H25N5O5S/c1-19-10-16-22(17-11-19)36-30(41)23-6-2-4-8-25(23)33-31(36)42-18-27(38)32-21-14-12-20(13-15-21)28(39)34-35-29(40)24-7-3-5-9-26(24)37/h2-17,37H,18H2,1H3,(H,32,38)(H,34,39)(H,35,40)
InChIKeyVPGLPJVOZARYCF-UHFFFAOYSA-N
MW579.64 g/mol
LogP4.21
Rot. Bonds7

About N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 162651856) has the molecular formula C31H25N5O5S and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID162651856
Molecular FormulaC31H25N5O5S
Molecular Weight579.64 g/mol
Exact Mass579.16
IUPAC NameN-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NNC(=O)c4ccccc4O)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H25N5O5S/c1-19-10-16-22(17-11-19)36-30(41)23-6-2-4-8-25(23)33-31(36)42-18-27(38)32-21-14-12-20(13-15-21)28(39)34-35-29(40)24-7-3-5-9-26(24)37/h2-17,37H,18H2,1H3,(H,32,38)(H,34,39)(H,35,40)
InChIKeyVPGLPJVOZARYCF-UHFFFAOYSA-N
XLogP4.21
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 162651856) is N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NNC(=O)c4ccccc4O)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is VPGLPJVOZARYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O5S/c1-19-10-16-22(17-11-19)36-30(41)23-6-2-4-8-25(23)33-31(36)42-18-27(38)32-21-14-12-20(13-15-21)28(39)34-35-29(40)24-7-3-5-9-26(24)37/h2-17,37H,18H2,1H3,(H,32,38)(H,34,39)(H,35,40).
What are the key properties of N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 579.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 162651856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).