6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

C20H21ClN2O2S2 — CID 7630617

IUPAC6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c(C)s1
InChIInChI=1S/C20H21ClN2O2S2/c1-11(2)9-23-19(25)16-8-14(21)5-6-17(16)22-20(23)26-10-18(24)15-7-12(3)27-13(15)4/h5-8,11H,9-10H2,1-4H3
InChIKeyHTUMGPZARDCVFH-UHFFFAOYSA-N
MW420.99 g/mol
LogP5.36
Rot. Bonds6

About 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 7630617) has the molecular formula C20H21ClN2O2S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
PubChem CID7630617
Molecular FormulaC20H21ClN2O2S2
Molecular Weight420.99 g/mol
Exact Mass420.07
IUPAC Name6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c(C)s1
InChIInChI=1S/C20H21ClN2O2S2/c1-11(2)9-23-19(25)16-8-14(21)5-6-17(16)22-20(23)26-10-18(24)15-7-12(3)27-13(15)4/h5-8,11H,9-10H2,1-4H3
InChIKeyHTUMGPZARDCVFH-UHFFFAOYSA-N
XLogP5.36
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one with MolForge

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Related Compounds

6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 7355891
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 7691733
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 52692789
6-chloro-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 16510083
2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16510031
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
CID 40930213
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 16509983

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (CID 7630617) is 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c(C)s1.
What is the InChIKey of 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is HTUMGPZARDCVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S2/c1-11(2)9-23-19(25)16-8-14(21)5-6-17(16)22-20(23)26-10-18(24)15-7-12(3)27-13(15)4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 420.99 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 7630617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).