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

C27H23ClN4O2S — CID 25363838

IUPAC(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C27H23ClN4O2S/c1-19(25(33)31(17-7-16-29)22-8-3-2-4-9-22)35-27-30-24-11-6-5-10-23(24)26(34)32(27)18-20-12-14-21(28)15-13-20/h2-6,8-15,19H,7,17-18H2,1H3/t19-/m0/s1
InChIKeySZETYZLEFVEYPR-IBGZPJMESA-N
MW503.03 g/mol
LogP5.53
Rot. Bonds8

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

(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide (PubChem CID 25363838) has the molecular formula C27H23ClN4O2S and a molecular weight of 503.03 g/mol. Its IUPAC name is (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
PubChem CID25363838
Molecular FormulaC27H23ClN4O2S
Molecular Weight503.03 g/mol
Exact Mass502.12
IUPAC Name(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C27H23ClN4O2S/c1-19(25(33)31(17-7-16-29)22-8-3-2-4-9-22)35-27-30-24-11-6-5-10-23(24)26(34)32(27)18-20-12-14-21(28)15-13-20/h2-6,8-15,19H,7,17-18H2,1H3/t19-/m0/s1
InChIKeySZETYZLEFVEYPR-IBGZPJMESA-N
XLogP5.53
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide with MolForge

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Related Compounds

2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4379634
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135447480
7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2574976
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-phenyl-acetamide
CID 865153
2-[[2-[4-(4-Chlorophenyl)-1-piperazinyl]-2-oxoethyl]thio]-3-ethyl-4-quinazolinone
CID 980267
2-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 989841
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1132057
3-Ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2016610
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2088054
3-Benzyl-7-chloro-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2089922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide?
The IUPAC name of (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide (CID 25363838) is (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide is C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide?
The InChIKey is SZETYZLEFVEYPR-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23ClN4O2S/c1-19(25(33)31(17-7-16-29)22-8-3-2-4-9-22)35-27-30-24-11-6-5-10-23(24)26(34)32(27)18-20-12-14-21(28)15-13-20/h2-6,8-15,19H,7,17-18H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide?
(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide has a molecular weight of 503.03 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide is sourced from PubChem (CID 25363838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).