(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide

C21H22ClN3O2S — CID 8734793

IUPAC(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-3-12-23-19(26)14(2)28-21-24-18-11-7-5-9-16(18)20(27)25(21)13-15-8-4-6-10-17(15)22/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyOTVGOYYMOKCOJE-AWEZNQCLSA-N
MW415.95 g/mol
LogP4.11
Rot. Bonds7

About (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide

(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide (PubChem CID 8734793) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
PubChem CID8734793
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-3-12-23-19(26)14(2)28-21-24-18-11-7-5-9-16(18)20(27)25(21)13-15-8-4-6-10-17(15)22/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyOTVGOYYMOKCOJE-AWEZNQCLSA-N
XLogP4.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7235274
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 51236261
methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 27977319
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622763
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726183
dimethyl-[3-[4-oxo-2-[(2S)-1-oxo-1-(propylamino)propan-2-yl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374281
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112780256
3-[(2-chlorophenyl)methyl]-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42898720
N-(2,3-dichlorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16535583
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide?
The IUPAC name of (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide (CID 8734793) is (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide?
The canonical SMILES for (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide is CCCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide?
The InChIKey is OTVGOYYMOKCOJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-12-23-19(26)14(2)28-21-24-18-11-7-5-9-16(18)20(27)25(21)13-15-8-4-6-10-17(15)22/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide?
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide has a molecular weight of 415.95 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide is sourced from PubChem (CID 8734793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).