[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C22H22N4O4S — CID 2115826

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2)n1
InChIInChI=1S/C22H22N4O4S/c1-12-10-13(2)26(25-12)15-8-6-14(7-9-15)22(29)30-11-18(27)24-21-19(20(23)28)16-4-3-5-17(16)31-21/h6-10H,3-5,11H2,1-2H3,(H2,23,28)(H,24,27)
InChIKeyLOMIDOJJZPGUKT-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.93
Rot. Bonds6

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2115826) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2115826
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2)n1
InChIInChI=1S/C22H22N4O4S/c1-12-10-13(2)26(25-12)15-8-6-14(7-9-15)22(29)30-11-18(27)24-21-19(20(23)28)16-4-3-5-17(16)31-21/h6-10H,3-5,11H2,1-2H3,(H2,23,28)(H,24,27)
InChIKeyLOMIDOJJZPGUKT-UHFFFAOYSA-N
XLogP2.93
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate with MolForge

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Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 8151410
ethyl 4-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate
CID 1034988
3-Methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(butylamino)-2-oxoethyl] ester
CID 2403583
[2-(Cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356459
(2-Anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803719
2-(Diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)carbonylamino]benzoate;hydrochloride
CID 2327189
2-{[3-(methoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino}-2-oxoethyl 5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 5200983
[2-(4-Carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2078557
Ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
CID 2101195
[2-(2,4-Difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2102360
[2-(4-Acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2105153
[2-(2-Fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2108271

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2115826) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2)n1.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is LOMIDOJJZPGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-12-10-13(2)26(25-12)15-8-6-14(7-9-15)22(29)30-11-18(27)24-21-19(20(23)28)16-4-3-5-17(16)31-21/h6-10H,3-5,11H2,1-2H3,(H2,23,28)(H,24,27).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 438.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2115826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).