ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H18N2O6S — CID 4579830

IUPACethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCC2
InChIInChI=1S/C21H18N2O6S/c1-2-28-21(25)18-14-7-4-8-17(14)30-20(18)22-19(24)16-10-9-15(29-16)12-5-3-6-13(11-12)23(26)27/h3,5-6,9-11H,2,4,7-8H2,1H3,(H,22,24)
InChIKeyWMVCZFYXNQWJNJ-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.83
Rot. Bonds6

About ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4579830) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4579830
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Nameethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCC2
InChIInChI=1S/C21H18N2O6S/c1-2-28-21(25)18-14-7-4-8-17(14)30-20(18)22-19(24)16-10-9-15(29-16)12-5-3-6-13(11-12)23(26)27/h3,5-6,9-11H,2,4,7-8H2,1H3,(H,22,24)
InChIKeyWMVCZFYXNQWJNJ-UHFFFAOYSA-N
XLogP4.83
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)furan-2-carboxamide
CID 1326184
ethyl 2-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19414038
ethyl 2-[(4-oxochromene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2339438
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464
propyl 2-[(3,5-dinitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3302037
ethyl 2-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452656
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18876068
propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19461603
ethyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910628
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4579830) is ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is WMVCZFYXNQWJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-2-28-21(25)18-14-7-4-8-17(14)30-20(18)22-19(24)16-10-9-15(29-16)12-5-3-6-13(11-12)23(26)27/h3,5-6,9-11H,2,4,7-8H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4579830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).