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

C14H14N4O5S — CID 1012266

IUPACmethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2
InChIInChI=1S/C14H14N4O5S/c1-23-14(20)12-9-3-2-4-10(9)24-13(12)16-11(19)7-17-6-8(5-15-17)18(21)22/h5-6H,2-4,7H2,1H3,(H,16,19)
InChIKeyZSARXPNXOGDPEU-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.77
Rot. Bonds5

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

methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1012266) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1012266
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Namemethyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2
InChIInChI=1S/C14H14N4O5S/c1-23-14(20)12-9-3-2-4-10(9)24-13(12)16-11(19)7-17-6-8(5-15-17)18(21)22/h5-6H,2-4,7H2,1H3,(H,16,19)
InChIKeyZSARXPNXOGDPEU-UHFFFAOYSA-N
XLogP1.77
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.77
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 methyl 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-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1311001
ethyl 2-{[(4-nitro-1H-pyrazol-1-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1256349
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 752809
methyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 42110483
methyl 2-({[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4771423
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
isopropyl 2-(1-methyl-4-nitro-1H-pyrazole-3-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1147477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1012266) is methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZSARXPNXOGDPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-23-14(20)12-9-3-2-4-10(9)24-13(12)16-11(19)7-17-6-8(5-15-17)18(21)22/h5-6H,2-4,7H2,1H3,(H,16,19).
What are the key properties of methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1012266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).