(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C23H17ClN4O3S — CID 43023454

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3cc(=O)n4cccc(C)c4n3)cc12
InChIInChI=1S/C23H17ClN4O3S/c1-13-6-5-9-27-20(29)10-15(25-21(13)27)12-31-23(30)19-11-16-14(2)26-28(22(16)32-19)18-8-4-3-7-17(18)24/h3-11H,12H2,1-2H3
InChIKeyRTXYSNUWXFGTIC-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.72
Rot. Bonds4

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 43023454) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID43023454
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3cc(=O)n4cccc(C)c4n3)cc12
InChIInChI=1S/C23H17ClN4O3S/c1-13-6-5-9-27-20(29)10-15(25-21(13)27)12-31-23(30)19-11-16-14(2)26-28(22(16)32-19)18-8-4-3-7-17(18)24/h3-11H,12H2,1-2H3
InChIKeyRTXYSNUWXFGTIC-UHFFFAOYSA-N
XLogP4.72
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 43033333
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527319
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664450
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569313
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23823753
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 25418757
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730387
[2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23820817
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527344
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 29242423
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527324

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 43023454) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3cc(=O)n4cccc(C)c4n3)cc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is RTXYSNUWXFGTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c1-13-6-5-9-27-20(29)10-15(25-21(13)27)12-31-23(30)19-11-16-14(2)26-28(22(16)32-19)18-8-4-3-7-17(18)24/h3-11H,12H2,1-2H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 464.93 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 43023454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).