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

C26H25N3O4S — CID 2396679

IUPAC2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NCc3ccc(OC)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H25N3O4S/c1-3-33-21-14-10-19(11-15-21)29-25(31)22-6-4-5-7-23(22)28-26(29)34-17-24(30)27-16-18-8-12-20(32-2)13-9-18/h4-15H,3,16-17H2,1-2H3,(H,27,30)
InChIKeyLKAHJTQIHLHPNJ-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.20
Rot. Bonds9

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

2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 2396679) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID2396679
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NCc3ccc(OC)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H25N3O4S/c1-3-33-21-14-10-19(11-15-21)29-25(31)22-6-4-5-7-23(22)28-26(29)34-17-24(30)27-16-18-8-12-20(32-2)13-9-18/h4-15H,3,16-17H2,1-2H3,(H,27,30)
InChIKeyLKAHJTQIHLHPNJ-UHFFFAOYSA-N
XLogP4.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1273470
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 37283897
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41242161
N-(3,5-difluorophenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 24570323
N-ethyl-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2545587
N-carbamoyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7253259
N-(dicyclopropylmethyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31016263
N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27925046
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
N-benzyl-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882325
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 1272985

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 2396679) is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NCc3ccc(OC)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is LKAHJTQIHLHPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-3-33-21-14-10-19(11-15-21)29-25(31)22-6-4-5-7-23(22)28-26(29)34-17-24(30)27-16-18-8-12-20(32-2)13-9-18/h4-15H,3,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 475.57 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2396679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).