ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H16N2O5S2 — CID 3637955

IUPACethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCC2
InChIInChI=1S/C17H16N2O5S2/c1-2-24-17(21)15-11-4-3-5-12(11)26-16(15)18-13(20)8-6-10-7-9-14(25-10)19(22)23/h6-9H,2-5H2,1H3,(H,18,20)
InChIKeyZAZLDCQFIJLYTR-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.04
Rot. Bonds6

About ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3637955) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3637955
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Nameethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCC2
InChIInChI=1S/C17H16N2O5S2/c1-2-24-17(21)15-11-4-3-5-12(11)26-16(15)18-13(20)8-6-10-7-9-14(25-10)19(22)23/h6-9H,2-5H2,1H3,(H,18,20)
InChIKeyZAZLDCQFIJLYTR-UHFFFAOYSA-N
XLogP4.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4071853
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3562803
ethyl 2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 844242
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4157338
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 93030345
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5056225
(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6151268
6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 6020953
3-O-ethyl 6-O-methyl 2-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3637955) is ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZAZLDCQFIJLYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-2-24-17(21)15-11-4-3-5-12(11)26-16(15)18-13(20)8-6-10-7-9-14(25-10)19(22)23/h6-9H,2-5H2,1H3,(H,18,20).
What are the key properties of ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3637955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).