1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate

C24H24N3O6S- — CID 2436007

IUPAC1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCOc1ccc(-n2c(SCC(=O)N3CCC(C(=O)[O-])CC3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H25N3O6S/c1-32-19-8-7-16(13-20(19)33-2)27-22(29)17-5-3-4-6-18(17)25-24(27)34-14-21(28)26-11-9-15(10-12-26)23(30)31/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,31)/p-1
InChIKeyWLUNGVZRMYIMPN-UHFFFAOYSA-M
MW482.54 g/mol
LogP1.48
Rot. Bonds7

About 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate

1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 2436007) has the molecular formula C24H24N3O6S- and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
PubChem CID2436007
Molecular FormulaC24H24N3O6S-
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Name1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCOc1ccc(-n2c(SCC(=O)N3CCC(C(=O)[O-])CC3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H25N3O6S/c1-32-19-8-7-16(13-20(19)33-2)27-22(29)17-5-3-4-6-18(17)25-24(27)34-14-21(28)26-11-9-15(10-12-26)23(30)31/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,31)/p-1
InChIKeyWLUNGVZRMYIMPN-UHFFFAOYSA-M
XLogP1.48
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2401309
3-(3,4-dimethoxyphenyl)-2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2401310
3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816946
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one
CID 16531999
3-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4796928
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3491073
N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46824543
3-(3,4-dimethoxyphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4815113
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 42805895

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate (CID 2436007) is 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate is COc1ccc(-n2c(SCC(=O)N3CCC(C(=O)[O-])CC3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is WLUNGVZRMYIMPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N3O6S/c1-32-19-8-7-16(13-20(19)33-2)27-22(29)17-5-3-4-6-18(17)25-24(27)34-14-21(28)26-11-9-15(10-12-26)23(30)31/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2436007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).