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

C23H23ClN4O4S — CID 41118065

IUPAC(2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C23H23ClN4O4S/c1-14-20(21(24)28(26-14)15-11-12-33(30,31)13-15)22-25-17-8-4-3-7-16(17)23(29)27(22)18-9-5-6-10-19(18)32-2/h3-10,15,22,25H,11-13H2,1-2H3/t15-,22+/m0/s1
InChIKeyABHMMZWHUYWPPX-OYHNWAKOSA-N
MW486.98 g/mol
LogP3.98
Rot. Bonds4

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

(2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 41118065) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID41118065
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name(2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C23H23ClN4O4S/c1-14-20(21(24)28(26-14)15-11-12-33(30,31)13-15)22-25-17-8-4-3-7-16(17)23(29)27(22)18-9-5-6-10-19(18)32-2/h3-10,15,22,25H,11-13H2,1-2H3/t15-,22+/m0/s1
InChIKeyABHMMZWHUYWPPX-OYHNWAKOSA-N
XLogP3.98
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-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-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
CID 40858093
(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)-3-(2-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1,2-dihydroquinazolin-4-one
CID 847903
(2R)-3-(2,4-dimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 25346726
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 40954280
(2S)-2-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007508
(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
(2S)-3-(2-methoxyphenyl)-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007459
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (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) is (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ABHMMZWHUYWPPX-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-14-20(21(24)28(26-14)15-11-12-33(30,31)13-15)22-25-17-8-4-3-7-16(17)23(29)27(22)18-9-5-6-10-19(18)32-2/h3-10,15,22,25H,11-13H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 486.98 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41118065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).