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

C23H17ClN4O3S — CID 43033333

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccn2c(=O)cc(COC(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)nc2c1
InChIInChI=1S/C23H17ClN4O3S/c1-13-7-8-27-20(9-13)25-15(10-21(27)29)12-31-23(30)19-11-16-14(2)26-28(22(16)32-19)18-6-4-3-5-17(18)24/h3-11H,12H2,1-2H3
InChIKeyLNWBFTYMMOVUTH-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.72
Rot. Bonds4

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 43033333) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is (8-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(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID43033333
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccn2c(=O)cc(COC(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)nc2c1
InChIInChI=1S/C23H17ClN4O3S/c1-13-7-8-27-20(9-13)25-15(10-21(27)29)12-31-23(30)19-11-16-14(2)26-28(22(16)32-19)18-6-4-3-5-17(18)24/h3-11H,12H2,1-2H3
InChIKeyLNWBFTYMMOVUTH-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

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 43023454
(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
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23823753
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 43012346
[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527327
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527320
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 25418757
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100116
[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

Frequently Asked Questions

What is the IUPAC name of (8-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 (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 43033333) is (8-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 (8-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 (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1ccn2c(=O)cc(COC(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)nc2c1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LNWBFTYMMOVUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c1-13-7-8-27-20(9-13)25-15(10-21(27)29)12-31-23(30)19-11-16-14(2)26-28(22(16)32-19)18-6-4-3-5-17(18)24/h3-11H,12H2,1-2H3.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(8-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 (8-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 43033333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).