ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H16N4O5S — CID 1256349

IUPACethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2
InChIInChI=1S/C15H16N4O5S/c1-2-24-15(21)13-10-4-3-5-11(10)25-14(13)17-12(20)8-18-7-9(6-16-18)19(22)23/h6-7H,2-5,8H2,1H3,(H,17,20)
InChIKeyPOVBSAUKZRXNRS-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.16
Rot. Bonds6

About ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1256349) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1256349
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Nameethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2
InChIInChI=1S/C15H16N4O5S/c1-2-24-15(21)13-10-4-3-5-11(10)25-14(13)17-12(20)8-18-7-9(6-16-18)19(22)23/h6-7H,2-5,8H2,1H3,(H,17,20)
InChIKeyPOVBSAUKZRXNRS-UHFFFAOYSA-N
XLogP2.16
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4668907
Thiophene-3-carboxylic acid, 4,5-dimethyl-2-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-, ethyl ester
CID 1085720
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
methyl 2-[({4-nitro-1H-pyrazol-1-yl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1012266
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 752809
ethyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1111138
ethyl 3-[(S)-2-(4-methyl-7-oxo-1-phenyl-1,2,5,6-tetraaza-1,7-dihydro-6H-inden-6-yl)propionylamino]-2-thiabicyclo[3.3.0]octa-1(5),3-diene-4-carboxylate
CID 25907579
methyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 42110483
ethyl 2-({[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19578540
ethyl 2-{[3-(1-methyl-1H-pyrazol-4-yl)acryloyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 844243
ethyl 2-{[(1-methyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1068904
ethyl 2-[({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1126335

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1256349) is ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is POVBSAUKZRXNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c1-2-24-15(21)13-10-4-3-5-11(10)25-14(13)17-12(20)8-18-7-9(6-16-18)19(22)23/h6-7H,2-5,8H2,1H3,(H,17,20).
What are the key properties of ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1256349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).