(2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide

C23H21ClN4O2S — CID 2569981

IUPAC(2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H21ClN4O2S/c1-14(21(29)26-17-6-4-5-15(11-17)13-25)31-23-27-20-12-16(24)9-10-19(20)22(30)28(23)18-7-2-3-8-18/h4-6,9-12,14,18H,2-3,7-8H2,1H3,(H,26,29)/t14-/m1/s1
InChIKeyNCEHESZABRSDLV-CQSZACIVSA-N
MW452.97 g/mol
LogP5.16
Rot. Bonds5

About (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide

(2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide (PubChem CID 2569981) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide
PubChem CID2569981
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name(2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H21ClN4O2S/c1-14(21(29)26-17-6-4-5-15(11-17)13-25)31-23-27-20-12-16(24)9-10-19(20)22(30)28(23)18-7-2-3-8-18/h4-6,9-12,14,18H,2-3,7-8H2,1H3,(H,26,29)/t14-/m1/s1
InChIKeyNCEHESZABRSDLV-CQSZACIVSA-N
XLogP5.16
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 2418977
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CID 3542610
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 2487985
(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980651
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980654
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7988567
(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 40959625
2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2662815
4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide
CID 8980730
4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile
CID 4783005
(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224544
(2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide (CID 2569981) is (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide is C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide?
The InChIKey is NCEHESZABRSDLV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-14(21(29)26-17-6-4-5-15(11-17)13-25)31-23-27-20-12-16(24)9-10-19(20)22(30)28(23)18-7-2-3-8-18/h4-6,9-12,14,18H,2-3,7-8H2,1H3,(H,26,29)/t14-/m1/s1.
What are the key properties of (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide?
(2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide has a molecular weight of 452.97 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 2569981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).