2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide

C22H24N4O5S — CID 3237416

IUPAC2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c1
InChIInChI=1S/C22H24N4O5S/c1-14(27)23-10-11-26-21(29)16-6-4-5-7-17(16)25-22(26)32-13-20(28)24-18-12-15(30-2)8-9-19(18)31-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyIOWGYHQXHGMMSE-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.28
Rot. Bonds9

About 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide

2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 3237416) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID3237416
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c1
InChIInChI=1S/C22H24N4O5S/c1-14(27)23-10-11-26-21(29)16-6-4-5-7-17(16)25-22(26)32-13-20(28)24-18-12-15(30-2)8-9-19(18)31-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyIOWGYHQXHGMMSE-UHFFFAOYSA-N
XLogP2.28
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-quinazolin-4-one
CID 10717287
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3957854
N-(2,5-diethoxyphenyl)-2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
CID 650996
N~1~-(2,5-dimethoxyphenyl)-N~2~-[(4-oxoquinazolin-3(4H)-yl)acetyl]glycinamide
CID 3237928
N-(2-Methoxy-5-methylphenyl)-3-[2-(4-oxo-3,4-dihydroquinazolin-3-YL)acetamido]propanamide
CID 15994104
2-(2-methoxyanilino)-N-(3-methoxyphenyl)-5-oxo-5H-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
CID 16022478
2-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}quinazolin-4(1H)-one
CID 135412978
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-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]sulfanyl}acetamide
CID 1073127

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide (CID 3237416) is 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c1.
What is the InChIKey of 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is IOWGYHQXHGMMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14(27)23-10-11-26-21(29)16-6-4-5-7-17(16)25-22(26)32-13-20(28)24-18-12-15(30-2)8-9-19(18)31-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 456.52 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3237416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).