N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C22H20N4O3S — CID 4588733

IUPACN-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C22H20N4O3S/c23-12-15-6-1-3-9-18(15)24-20(27)14-30-22-25-19-10-4-2-8-17(19)21(28)26(22)13-16-7-5-11-29-16/h1-4,6,8-10,16H,5,7,11,13-14H2,(H,24,27)
InChIKeyMTCIMLAMQSPMDQ-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.18
Rot. Bonds6

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

N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 4588733) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID4588733
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C22H20N4O3S/c23-12-15-6-1-3-9-18(15)24-20(27)14-30-22-25-19-10-4-2-8-17(19)21(28)26(22)13-16-7-5-11-29-16/h1-4,6,8-10,16H,5,7,11,13-14H2,(H,24,27)
InChIKeyMTCIMLAMQSPMDQ-UHFFFAOYSA-N
XLogP3.18
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
N-(2,3-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1176544
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 112781706
2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 1176582
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 4588733) is N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1.
What is the InChIKey of N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is MTCIMLAMQSPMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c23-12-15-6-1-3-9-18(15)24-20(27)14-30-22-25-19-10-4-2-8-17(19)21(28)26(22)13-16-7-5-11-29-16/h1-4,6,8-10,16H,5,7,11,13-14H2,(H,24,27).
What are the key properties of N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 420.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4588733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).