(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C23H19ClN4O3S — CID 41101121

IUPAC(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H19ClN4O3S/c1-14(21(29)27-20-12-7-15(24)13-25-20)32-23-26-19-6-4-3-5-18(19)22(30)28(23)16-8-10-17(31-2)11-9-16/h3-14H,1-2H3,(H,25,27,29)/t14-/m0/s1
InChIKeyYBNPVTWRQGXIEZ-AWEZNQCLSA-N
MW466.95 g/mol
LogP4.56
Rot. Bonds6

About (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 41101121) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID41101121
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC Name(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H19ClN4O3S/c1-14(21(29)27-20-12-7-15(24)13-25-20)32-23-26-19-6-4-3-5-18(19)22(30)28(23)16-8-10-17(31-2)11-9-16/h3-14H,1-2H3,(H,25,27,29)/t14-/m0/s1
InChIKeyYBNPVTWRQGXIEZ-AWEZNQCLSA-N
XLogP4.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7986631
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261
N-tert-butyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 84880650
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 9329578
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46616970
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 41103974
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2126879

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 41101121) is (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)nc3ccccc3c2=O)cc1.
What is the InChIKey of (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is YBNPVTWRQGXIEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-14(21(29)27-20-12-7-15(24)13-25-20)32-23-26-19-6-4-3-5-18(19)22(30)28(23)16-8-10-17(31-2)11-9-16/h3-14H,1-2H3,(H,25,27,29)/t14-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 466.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 41101121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).