2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide

C24H20BrN3O3S — CID 1383033

IUPAC2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C24H20BrN3O3S/c1-15-7-12-21(31-2)20(13-15)26-22(29)14-32-24-27-19-6-4-3-5-18(19)23(30)28(24)17-10-8-16(25)9-11-17/h3-13H,14H2,1-2H3,(H,26,29)
InChIKeyUATGNABEGWWUHY-UHFFFAOYSA-N
MW510.41 g/mol
LogP5.20
Rot. Bonds6

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 1383033) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID1383033
Molecular FormulaC24H20BrN3O3S
Molecular Weight510.41 g/mol
Exact Mass509.04
IUPAC Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C24H20BrN3O3S/c1-15-7-12-21(31-2)20(13-15)26-22(29)14-32-24-27-19-6-4-3-5-18(19)23(30)28(24)17-10-8-16(25)9-11-17/h3-13H,14H2,1-2H3,(H,26,29)
InChIKeyUATGNABEGWWUHY-UHFFFAOYSA-N
XLogP5.20
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98144637
N-(2-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3675546
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 4508153
N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33111857
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
dimethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2461075
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 4508155
N-(3-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3745372

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide (CID 1383033) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is UATGNABEGWWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-15-7-12-21(31-2)20(13-15)26-22(29)14-32-24-27-19-6-4-3-5-18(19)23(30)28(24)17-10-8-16(25)9-11-17/h3-13H,14H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 510.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 1383033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).