(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one

C23H23ClN4O3S — CID 25340317

IUPAC(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1
InChIInChI=1S/C23H23ClN4O3S/c1-14-6-5-7-16(12-14)27-22(25-19-9-4-3-8-18(19)23(27)29)20-15(2)26-28(21(20)24)17-10-11-32(30,31)13-17/h3-9,12,17,22,25H,10-11,13H2,1-2H3/t17-,22+/m1/s1
InChIKeyFTRSHOMZGGURHG-VGSWGCGISA-N
MW470.98 g/mol
LogP4.28
Rot. Bonds3

About (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 25340317) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID25340317
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1
InChIInChI=1S/C23H23ClN4O3S/c1-14-6-5-7-16(12-14)27-22(25-19-9-4-3-8-18(19)23(27)29)20-15(2)26-28(21(20)24)17-10-11-32(30,31)13-17/h3-9,12,17,22,25H,10-11,13H2,1-2H3/t17-,22+/m1/s1
InChIKeyFTRSHOMZGGURHG-VGSWGCGISA-N
XLogP4.28
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 41083952
(2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
CID 40858093
(2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 41118065
(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 41243162
(2R)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41218859
(2S)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 1277249
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 40954280
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 40968052
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one
CID 41218868
(2S)-2-(2-bromophenyl)-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 1009305
(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3H-inden-1-one
CID 8857032
(2S)-2-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 1009074

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one (CID 25340317) is (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one is Cc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1.
What is the InChIKey of (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is FTRSHOMZGGURHG-VGSWGCGISA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-14-6-5-7-16(12-14)27-22(25-19-9-4-3-8-18(19)23(27)29)20-15(2)26-28(21(20)24)17-10-11-32(30,31)13-17/h3-9,12,17,22,25H,10-11,13H2,1-2H3/t17-,22+/m1/s1.
What are the key properties of (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 470.98 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25340317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).