ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate

C22H18ClN3O3S — CID 53020527

IUPACethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)c1
InChIInChI=1S/C22H18ClN3O3S/c1-3-29-22(28)14-5-4-6-16(11-14)24-20(27)18-12-17-19(25-26(2)21(17)30-18)13-7-9-15(23)10-8-13/h4-12H,3H2,1-2H3,(H,24,27)
InChIKeyKODRYIXJWNVQFG-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.38
Rot. Bonds5

About ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate

ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate (PubChem CID 53020527) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
PubChem CID53020527
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Nameethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)c1
InChIInChI=1S/C22H18ClN3O3S/c1-3-29-22(28)14-5-4-6-16(11-14)24-20(27)18-12-17-19(25-26(2)21(17)30-18)13-7-9-15(23)10-8-13/h4-12H,3H2,1-2H3,(H,24,27)
InChIKeyKODRYIXJWNVQFG-UHFFFAOYSA-N
XLogP5.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
3-(4-chlorophenyl)-N-(2,5-difluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53020534
ethyl 3-[(4-amino-5-methylthiophene-2-carbonyl)amino]benzoate
CID 61117526
ethyl 3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3482605
(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46358457
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
ethyl 3-[(5-chloro-2-hydroxybenzoyl)amino]benzoate
CID 71508678
N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20858235
N,1-dimethyl-3-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1484439
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
ethyl 3-[(6-fluoropyridine-2-carbonyl)amino]benzoate
CID 115497035
ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate
CID 138377042

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate (CID 53020527) is ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)c1.
What is the InChIKey of ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate?
The InChIKey is KODRYIXJWNVQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-3-29-22(28)14-5-4-6-16(11-14)24-20(27)18-12-17-19(25-26(2)21(17)30-18)13-7-9-15(23)10-8-13/h4-12H,3H2,1-2H3,(H,24,27).
What are the key properties of ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate?
ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate has a molecular weight of 439.92 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 53020527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).