2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

C27H26FN3O3S — CID 24570326

IUPAC2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N(C)C(C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H26FN3O3S/c1-4-34-22-15-13-21(14-16-22)31-26(33)23-7-5-6-8-24(23)29-27(31)35-17-25(32)30(3)18(2)19-9-11-20(28)12-10-19/h5-16,18H,4,17H2,1-3H3
InChIKeyRXCNSDKXLHNMST-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.24
Rot. Bonds8

About 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 24570326) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID24570326
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N(C)C(C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H26FN3O3S/c1-4-34-22-15-13-21(14-16-22)31-26(33)23-7-5-6-8-24(23)29-27(31)35-17-25(32)30(3)18(2)19-9-11-20(28)12-10-19/h5-16,18H,4,17H2,1-3H3
InChIKeyRXCNSDKXLHNMST-UHFFFAOYSA-N
XLogP5.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41326830
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46668886
N-(3,5-difluorophenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 24570323
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 46667718
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 5213988
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1273470

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 24570326) is 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is CCOc1ccc(-n2c(SCC(=O)N(C)C(C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is RXCNSDKXLHNMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-4-34-22-15-13-21(14-16-22)31-26(33)23-7-5-6-8-24(23)29-27(31)35-17-25(32)30(3)18(2)19-9-11-20(28)12-10-19/h5-16,18H,4,17H2,1-3H3.
What are the key properties of 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 491.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 24570326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).