7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one

C20H22ClN3OS — CID 55812248

IUPAC7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one
SMILESCC(C)CCn1c(SC(C)c2cccnc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H22ClN3OS/c1-13(2)8-10-24-19(25)17-7-6-16(21)11-18(17)23-20(24)26-14(3)15-5-4-9-22-12-15/h4-7,9,11-14H,8,10H2,1-3H3
InChIKeyAMRUYHDKMNEALY-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.34
Rot. Bonds6

About 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one

7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one (PubChem CID 55812248) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one
PubChem CID55812248
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one
SMILESCC(C)CCn1c(SC(C)c2cccnc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H22ClN3OS/c1-13(2)8-10-24-19(25)17-7-6-16(21)11-18(17)23-20(24)26-14(3)15-5-4-9-22-12-15/h4-7,9,11-14H,8,10H2,1-3H3
InChIKeyAMRUYHDKMNEALY-UHFFFAOYSA-N
XLogP5.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567644
methyl 3-(3-methoxypropyl)-4-oxo-2-(1-pyridin-3-ylethylsulfanyl)quinazoline-7-carboxylate
CID 55988792
7-chloro-2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 7359679
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 43014777
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27973600
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2645284
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 42971675
3-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 34657550

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one (CID 55812248) is 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one is CC(C)CCn1c(SC(C)c2cccnc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one?
The InChIKey is AMRUYHDKMNEALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-13(2)8-10-24-19(25)17-7-6-16(21)11-18(17)23-20(24)26-14(3)15-5-4-9-22-12-15/h4-7,9,11-14H,8,10H2,1-3H3.
What are the key properties of 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one?
7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one has a molecular weight of 387.94 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 55812248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).