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N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C22H22ClN3O4S — CID 3149143

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C22H22ClN3O4S/c1-29-19-9-8-14(23)11-18(19)24-20(27)13-31-22-25-17-7-3-2-6-16(17)21(28)26(22)12-15-5-4-10-30-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,27)
InChIKeyFIYAUMIWSYPXEU-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.97
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 3149143) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID3149143
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C22H22ClN3O4S/c1-29-19-9-8-14(23)11-18(19)24-20(27)13-31-22-25-17-7-3-2-6-16(17)21(28)26(22)12-15-5-4-10-30-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,27)
InChIKeyFIYAUMIWSYPXEU-UHFFFAOYSA-N
XLogP3.97
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 3149143) is N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is FIYAUMIWSYPXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-29-19-9-8-14(23)11-18(19)24-20(27)13-31-22-25-17-7-3-2-6-16(17)21(28)26(22)12-15-5-4-10-30-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 459.96 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3149143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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