2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

C21H22N4O4S — CID 3239034

IUPAC2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O
InChIInChI=1S/C21H22N4O4S/c1-14(26)22-11-12-25-20(28)15-7-3-4-8-16(15)24-21(25)30-13-19(27)23-17-9-5-6-10-18(17)29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyQVPXKAMGOGYCRZ-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.27
Rot. Bonds8

About 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 3239034) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID3239034
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O
InChIInChI=1S/C21H22N4O4S/c1-14(26)22-11-12-25-20(28)15-7-3-4-8-16(15)24-21(25)30-13-19(27)23-17-9-5-6-10-18(17)29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyQVPXKAMGOGYCRZ-UHFFFAOYSA-N
XLogP2.27
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-Ethoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 11559627
2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino}-N,N-dimethylbenzamide
CID 10572854
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-quinazolin-4-one
CID 10717287
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,4-trimethylbenzamide
CID 44323795
2-Ethyl-3-(2-methoxy-phenyl)-3H-quinazolin-4-one
CID 754087
3-Ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2105619
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3957854
2-(5-Benzyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1073879
N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3538174
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~1~-(2-methoxybenzyl)-N~3~-[(4-oxoquinazolin-3(4H)-yl)acetyl]-beta-alaninamide
CID 3245794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 3239034) is 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O.
What is the InChIKey of 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is QVPXKAMGOGYCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14(26)22-11-12-25-20(28)15-7-3-4-8-16(15)24-21(25)30-13-19(27)23-17-9-5-6-10-18(17)29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 426.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3239034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).