2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

C25H22ClN3O3S — CID 42986269

IUPAC2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C25H22ClN3O3S/c1-15-7-6-9-21(16(15)2)29-24(31)18-12-11-17(26)13-20(18)28-25(29)33-14-23(30)27-19-8-4-5-10-22(19)32-3/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyRWOCJSZQXJCAAO-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.40
Rot. Bonds6

About 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 42986269) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID42986269
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C25H22ClN3O3S/c1-15-7-6-9-21(16(15)2)29-24(31)18-12-11-17(26)13-20(18)28-25(29)33-14-23(30)27-19-8-4-5-10-22(19)32-3/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyRWOCJSZQXJCAAO-UHFFFAOYSA-N
XLogP5.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 29330073
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30929284
N-[2-(difluoromethoxy)phenyl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35589835
N-(2-chlorophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1071941
N-(2-bromophenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2565250
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43023924
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 16531355
N-(3-acetylphenyl)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2108406
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 46806224
N-(3,5-dichloro-2-pyridinyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2416685
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 46829185
2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 42984840

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 42986269) is 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(C)c1C.
What is the InChIKey of 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is RWOCJSZQXJCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-15-7-6-9-21(16(15)2)29-24(31)18-12-11-17(26)13-20(18)28-25(29)33-14-23(30)27-19-8-4-5-10-22(19)32-3/h4-13H,14H2,1-3H3,(H,27,30).
What are the key properties of 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 479.99 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 42986269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).