ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate

C20H22N2O5S — CID 1194512

IUPACethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CCCCC1
InChIInChI=1S/C20H22N2O5S/c1-2-27-20(24)17-16(14-9-6-10-15(11-14)22(25)26)12-28-19(17)21-18(23)13-7-4-3-5-8-13/h6,9-13H,2-5,7-8H2,1H3,(H,21,23)
InChIKeyDRUIZNXKHLVTGP-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.02
Rot. Bonds6

About ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate

ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate (PubChem CID 1194512) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
PubChem CID1194512
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CCCCC1
InChIInChI=1S/C20H22N2O5S/c1-2-27-20(24)17-16(14-9-6-10-15(11-14)22(25)26)12-28-19(17)21-18(23)13-7-4-3-5-8-13/h6,9-13H,2-5,7-8H2,1H3,(H,21,23)
InChIKeyDRUIZNXKHLVTGP-UHFFFAOYSA-N
XLogP5.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', '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

ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
CID 108805358
ethyl 2-[2-(3-bromophenoxy)propanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2793444
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 108807781
ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19225442
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2954522
ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045684
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate (CID 1194512) is ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CCCCC1.
What is the InChIKey of ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is DRUIZNXKHLVTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-2-27-20(24)17-16(14-9-6-10-15(11-14)22(25)26)12-28-19(17)21-18(23)13-7-4-3-5-8-13/h6,9-13H,2-5,7-8H2,1H3,(H,21,23).
What are the key properties of ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 1194512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).