N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22ClN3O3S — CID 42980629

IUPACN-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C25H22ClN3O3S/c1-16-8-11-22(32-2)21(12-16)29-24(31)19-10-9-18(26)13-20(19)28-25(29)33-15-23(30)27-14-17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyPALOBNFOKCAAIB-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.76
Rot. Bonds7

About N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 42980629) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID42980629
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC NameN-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C25H22ClN3O3S/c1-16-8-11-22(32-2)21(12-16)29-24(31)19-10-9-18(26)13-20(19)28-25(29)33-15-23(30)27-14-17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyPALOBNFOKCAAIB-UHFFFAOYSA-N
XLogP4.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4826900
N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9329449
2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24594464
2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 112787008
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30929284
2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)acetamide
CID 16512406
N-(2,6-difluorophenyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2395814
2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2609797
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 16512380
N-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35657298
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 29330073

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 42980629) is N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(C)cc1-n1c(SCC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is PALOBNFOKCAAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-16-8-11-22(32-2)21(12-16)29-24(31)19-10-9-18(26)13-20(19)28-25(29)33-15-23(30)27-14-17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 479.99 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42980629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).