N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C21H23N3O4S — CID 650996

IUPACN-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
InChIInChI=1S/C21H23N3O4S/c1-4-27-14-10-11-18(28-5-2)17(12-14)22-19(25)13-29-21-23-16-9-7-6-8-15(16)20(26)24(21)3/h6-12H,4-5,13H2,1-3H3,(H,22,25)
InChIKeyKOQGCDAZCORTDZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.46
Rot. Bonds8

About N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 650996) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID650996
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
InChIInChI=1S/C21H23N3O4S/c1-4-27-14-10-11-18(28-5-2)17(12-14)22-19(25)13-29-21-23-16-9-7-6-8-15(16)20(26)24(21)3/h6-12H,4-5,13H2,1-3H3,(H,22,25)
InChIKeyKOQGCDAZCORTDZ-UHFFFAOYSA-N
XLogP3.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3957854
N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3538174
N~1~-(2,5-dimethoxyphenyl)-N~2~-[(4-oxoquinazolin-3(4H)-yl)acetyl]glycinamide
CID 3237928
N-Furan-2-ylmethyl-2-(4-oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 644437
N-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide
CID 651650
N-[2-methoxy-4-[[2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-1-oxoethyl]amino]phenyl]-2-furancarboxamide
CID 652419
2-[3-(3-Methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 860123
2-[3-(4-ethoxyphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]-N-(2-furylmethyl)acet amide
CID 1071174
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(3-methoxy-phenyl)-acetamide
CID 1071918
N,N-diethyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1073127
2-[benzyl(methylsulfonyl)amino]-N-(2,5-dimethoxyphenyl)benzamide
CID 1280585
3-(2-Methoxyphenyl)-2-propylsulfanylquinazolin-4-one
CID 1967844

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 650996) is N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is KOQGCDAZCORTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-27-14-10-11-18(28-5-2)17(12-14)22-19(25)13-29-21-23-16-9-7-6-8-15(16)20(26)24(21)3/h6-12H,4-5,13H2,1-3H3,(H,22,25).
What are the key properties of N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 413.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 650996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).