1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid

C16H12FN3O5S — CID 66786776

IUPAC1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2cc(C(=O)O)sc21
InChIInChI=1S/C16H12FN3O5S/c1-2-25-16(24)20-14-10(7-11(26-14)15(22)23)12(19-20)18-13(21)8-3-5-9(17)6-4-8/h3-7H,2H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyFAKPNRQXXYWJKJ-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.19
Rot. Bonds4

About 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid

1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 66786776) has the molecular formula C16H12FN3O5S and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID66786776
Molecular FormulaC16H12FN3O5S
Molecular Weight377.35 g/mol
Exact Mass377.05
IUPAC Name1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2cc(C(=O)O)sc21
InChIInChI=1S/C16H12FN3O5S/c1-2-25-16(24)20-14-10(7-11(26-14)15(22)23)12(19-20)18-13(21)8-3-5-9(17)6-4-8/h3-7H,2H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyFAKPNRQXXYWJKJ-UHFFFAOYSA-N
XLogP3.19
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 66785866
ethyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030820
3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 151843283
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030874
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-[(propan-2-ylamino)methyl]benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030821
ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate
CID 66786779
2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030979
propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030938
[2-[[1-ethoxycarbonyl-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazol-3-yl]carbamoyl]phenyl]-hydroxyazanium
CID 143395536
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate
CID 67157853
ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67158599
5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate
CID 163475403

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid (CID 66786776) is 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid is CCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2cc(C(=O)O)sc21.
What is the InChIKey of 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is FAKPNRQXXYWJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O5S/c1-2-25-16(24)20-14-10(7-11(26-14)15(22)23)12(19-20)18-13(21)8-3-5-9(17)6-4-8/h3-7H,2H2,1H3,(H,22,23)(H,18,19,21).
What are the key properties of 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid?
1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 377.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 66786776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).