(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide

C20H21ClN4O2S — CID 9329578

IUPAC(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2ccccc2c1=O
InChIInChI=1S/C20H21ClN4O2S/c1-3-4-11-25-19(27)15-7-5-6-8-16(15)23-20(25)28-13(2)18(26)24-17-10-9-14(21)12-22-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24,26)/t13-/m0/s1
InChIKeyUQIRHVDYNCKYDG-ZDUSSCGKSA-N
MW416.93 g/mol
LogP4.36
Rot. Bonds7

About (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide (PubChem CID 9329578) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
PubChem CID9329578
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2ccccc2c1=O
InChIInChI=1S/C20H21ClN4O2S/c1-3-4-11-25-19(27)15-7-5-6-8-16(15)23-20(25)28-13(2)18(26)24-17-10-9-14(21)12-22-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24,26)/t13-/m0/s1
InChIKeyUQIRHVDYNCKYDG-ZDUSSCGKSA-N
XLogP4.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7986631
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 42981848
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46618069
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42989782
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41101121
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46618063
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide?
The IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide (CID 9329578) is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide is CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide?
The InChIKey is UQIRHVDYNCKYDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-3-4-11-25-19(27)15-7-5-6-8-16(15)23-20(25)28-13(2)18(26)24-17-10-9-14(21)12-22-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24,26)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide?
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide has a molecular weight of 416.93 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide is sourced from PubChem (CID 9329578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).