3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide

C21H22ClN3O2S — CID 135962235

IUPAC3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-14(2)25(20(26)11-12-28-16-9-7-15(22)8-10-16)13-19-23-18-6-4-3-5-17(18)21(27)24-19/h3-10,14H,11-13H2,1-2H3,(H,23,24,27)
InChIKeyAJASBQWLHOYJRO-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.50
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide

3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide (PubChem CID 135962235) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
PubChem CID135962235
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-14(2)25(20(26)11-12-28-16-9-7-15(22)8-10-16)13-19-23-18-6-4-3-5-17(18)21(27)24-19/h3-10,14H,11-13H2,1-2H3,(H,23,24,27)
InChIKeyAJASBQWLHOYJRO-UHFFFAOYSA-N
XLogP4.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide with MolForge

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Related Compounds

N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 135962185
2-(4-methoxyphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylacetamide
CID 137306021
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylhexanamide
CID 135962216
2-(4-chlorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135962144
N-benzyl-2-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738118
4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 137284798
2-(2-methyl-1H-indol-3-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylacetamide
CID 137287040
3-(1H-indol-3-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135962225
3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135949301
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135993449
5-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 137314516
(1S)-2,2-dichloro-1-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 136712327

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide (CID 135962235) is 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide is CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide?
The InChIKey is AJASBQWLHOYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-14(2)25(20(26)11-12-28-16-9-7-15(22)8-10-16)13-19-23-18-6-4-3-5-17(18)21(27)24-19/h3-10,14H,11-13H2,1-2H3,(H,23,24,27).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide?
3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide has a molecular weight of 415.95 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 135962235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).