N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C30H25N5O3S — CID 162653956

IUPACN-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NNc4ccccc4)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H25N5O3S/c1-20-11-17-24(18-12-20)35-29(38)25-9-5-6-10-26(25)32-30(35)39-19-27(36)31-22-15-13-21(14-16-22)28(37)34-33-23-7-3-2-4-8-23/h2-18,33H,19H2,1H3,(H,31,36)(H,34,37)
InChIKeyORIMEXXATCXHGJ-UHFFFAOYSA-N
MW535.63 g/mol
LogP5.18
Rot. Bonds8

About N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 162653956) has the molecular formula C30H25N5O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID162653956
Molecular FormulaC30H25N5O3S
Molecular Weight535.63 g/mol
Exact Mass535.17
IUPAC NameN-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NNc4ccccc4)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H25N5O3S/c1-20-11-17-24(18-12-20)35-29(38)25-9-5-6-10-26(25)32-30(35)39-19-27(36)31-22-15-13-21(14-16-22)28(37)34-33-23-7-3-2-4-8-23/h2-18,33H,19H2,1H3,(H,31,36)(H,34,37)
InChIKeyORIMEXXATCXHGJ-UHFFFAOYSA-N
XLogP5.18
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 162647507
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
CID 162675069
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 41498514
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
dimethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2461075
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
N-[4-(diethylamino)phenyl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3882884

Frequently Asked Questions

What is the IUPAC name of N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 162653956) is N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NNc4ccccc4)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ORIMEXXATCXHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3S/c1-20-11-17-24(18-12-20)35-29(38)25-9-5-6-10-26(25)32-30(35)39-19-27(36)31-22-15-13-21(14-16-22)28(37)34-33-23-7-3-2-4-8-23/h2-18,33H,19H2,1H3,(H,31,36)(H,34,37).
What are the key properties of N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 535.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 162653956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).