(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide

C21H20ClN3O2S — CID 7227448

IUPAC(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C21H20ClN3O2S/c1-13(19(26)23-16-10-11-16)28-21-24-18-5-3-2-4-17(18)20(27)25(21)12-14-6-8-15(22)9-7-14/h2-9,13,16H,10-12H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyMSDZAULVFPJTRG-CYBMUJFWSA-N
MW413.93 g/mol
LogP3.86
Rot. Bonds6

About (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide

(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide (PubChem CID 7227448) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
PubChem CID7227448
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C21H20ClN3O2S/c1-13(19(26)23-16-10-11-16)28-21-24-18-5-3-2-4-17(18)20(27)25(21)12-14-6-8-15(22)9-7-14/h2-9,13,16H,10-12H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyMSDZAULVFPJTRG-CYBMUJFWSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3918372
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876048
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide
CID 3442015
N-cyclopentyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3620871
N-cyclopentyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18777264
(2S)-N-cyclopentyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876016
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
methyl 2-[2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647638
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide?
The IUPAC name of (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide (CID 7227448) is (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide.
What is the SMILES notation for (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide?
The canonical SMILES for (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide is C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)NC1CC1.
What is the InChIKey of (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide?
The InChIKey is MSDZAULVFPJTRG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-13(19(26)23-16-10-11-16)28-21-24-18-5-3-2-4-17(18)20(27)25(21)12-14-6-8-15(22)9-7-14/h2-9,13,16H,10-12H2,1H3,(H,23,26)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide?
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide has a molecular weight of 413.93 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide is sourced from PubChem (CID 7227448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).