N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C20H20ClN3O2S — CID 2696305

IUPACN-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-3-13(2)22-18(25)12-27-20-23-16-10-6-4-8-14(16)19(26)24(20)17-11-7-5-9-15(17)21/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyLANAXTLEHTXOFM-ZDUSSCGKSA-N
MW401.92 g/mol
LogP4.05
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2696305) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2696305
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-3-13(2)22-18(25)12-27-20-23-16-10-6-4-8-14(16)19(26)24(20)17-11-7-5-9-15(17)21/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyLANAXTLEHTXOFM-ZDUSSCGKSA-N
XLogP4.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2693456
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
N-[(2R)-butan-2-yl]-2-[3-(6-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40575405
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
N-butan-2-yl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4813765
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 16538297
N-[(2S)-butan-2-yl]-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40583990
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
N-butan-2-yl-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 18076375
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5009022
N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3896518
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 16538331

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2696305) is N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LANAXTLEHTXOFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-3-13(2)22-18(25)12-27-20-23-16-10-6-4-8-14(16)19(26)24(20)17-11-7-5-9-15(17)21/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 401.92 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2696305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).