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

C21H21ClN4O4S — CID 41243162

IUPAC(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccco1
InChIInChI=1S/C21H21ClN4O4S/c1-13-18(19(22)26(24-13)14-8-10-31(28,29)12-14)20-23-17-7-3-2-6-16(17)21(27)25(20)11-15-5-4-9-30-15/h2-7,9,14,20,23H,8,10-12H2,1H3/t14-,20-/m0/s1
InChIKeyCWIUXMSPJMHBOA-XOBRGWDASA-N
MW460.94 g/mol
LogP3.56
Rot. Bonds4

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

(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 41243162) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
PubChem CID41243162
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccco1
InChIInChI=1S/C21H21ClN4O4S/c1-13-18(19(22)26(24-13)14-8-10-31(28,29)12-14)20-23-17-7-3-2-6-16(17)21(27)25(20)11-15-5-4-9-30-15/h2-7,9,14,20,23H,8,10-12H2,1H3/t14-,20-/m0/s1
InChIKeyCWIUXMSPJMHBOA-XOBRGWDASA-N
XLogP3.56
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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-[(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-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
(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
(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)-3-(furan-2-ylmethyl)-2-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 124726061
3-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 54777720
(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-(2-fluorophenyl)-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 950967
(2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 41119021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (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) is (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccco1.
What is the InChIKey of (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is CWIUXMSPJMHBOA-XOBRGWDASA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-13-18(19(22)26(24-13)14-8-10-31(28,29)12-14)20-23-17-7-3-2-6-16(17)21(27)25(20)11-15-5-4-9-30-15/h2-7,9,14,20,23H,8,10-12H2,1H3/t14-,20-/m0/s1.
What are the key properties of (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 460.94 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41243162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).