[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C22H20ClN3O4S — CID 16604264

IUPAC[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)cc12
InChIInChI=1S/C22H20ClN3O4S/c1-13-17-10-19(31-21(17)26(3)24-13)22(28)29-12-20(27)25(2)11-16-8-9-18(30-16)14-4-6-15(23)7-5-14/h4-10H,11-12H2,1-3H3
InChIKeyCKIPTXLCPCJWEG-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.67
Rot. Bonds6

About [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16604264) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16604264
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)cc12
InChIInChI=1S/C22H20ClN3O4S/c1-13-17-10-19(31-21(17)26(3)24-13)22(28)29-12-20(27)25(2)11-16-8-9-18(30-16)14-4-6-15(23)7-5-14/h4-10H,11-12H2,1-3H3
InChIKeyCKIPTXLCPCJWEG-UHFFFAOYSA-N
XLogP4.67
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N,1,3-trimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 17498389
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169936
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169949
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550305
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531370
[2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 30179966
N-[(5-chlorothiophen-2-yl)methyl]-N,1,3-trimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51305145
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527304
[2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604245
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16619989
[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2525175
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 16604264) is [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(C)c2sc(C(=O)OCC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)cc12.
What is the InChIKey of [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is CKIPTXLCPCJWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-13-17-10-19(31-21(17)26(3)24-13)22(28)29-12-20(27)25(2)11-16-8-9-18(30-16)14-4-6-15(23)7-5-14/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 457.94 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16604264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).