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

C24H25ClN4O3S — CID 40858093

IUPAC(2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1
InChIInChI=1S/C24H25ClN4O3S/c1-3-16-8-10-17(11-9-16)28-23(26-20-7-5-4-6-19(20)24(28)30)21-15(2)27-29(22(21)25)18-12-13-33(31,32)14-18/h4-11,18,23,26H,3,12-14H2,1-2H3/t18-,23-/m1/s1
InChIKeyQZEFSMOJWYWBCU-WZONZLPQSA-N
MW485.01 g/mol
LogP4.54
Rot. Bonds4

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

(2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 40858093) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID40858093
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name(2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1
InChIInChI=1S/C24H25ClN4O3S/c1-3-16-8-10-17(11-9-16)28-23(26-20-7-5-4-6-19(20)24(28)30)21-15(2)27-29(22(21)25)18-12-13-33(31,32)14-18/h4-11,18,23,26H,3,12-14H2,1-2H3/t18-,23-/m1/s1
InChIKeyQZEFSMOJWYWBCU-WZONZLPQSA-N
XLogP4.54
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-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
(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
(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)-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
(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)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 40954280
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3H-inden-1-one
CID 8857032
2-(4-ethylphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2901716

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (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) is (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one is CCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1.
What is the InChIKey of (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QZEFSMOJWYWBCU-WZONZLPQSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-3-16-8-10-17(11-9-16)28-23(26-20-7-5-4-6-19(20)24(28)30)21-15(2)27-29(22(21)25)18-12-13-33(31,32)14-18/h4-11,18,23,26H,3,12-14H2,1-2H3/t18-,23-/m1/s1.
What are the key properties of (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 485.01 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40858093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).