ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C33H27N3O6S2 — CID 4114177

IUPACethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nc1
InChIInChI=1S/C33H27N3O6S2/c1-3-41-32(39)26-23(20-11-7-5-8-12-20)18-43-30(26)35-28(37)22-15-16-25(34-17-22)29(38)36-31-27(33(40)42-4-2)24(19-44-31)21-13-9-6-10-14-21/h5-19H,3-4H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyOGZYQNOQMZKPHX-UHFFFAOYSA-N
MW625.73 g/mol
LogP7.40
Rot. Bonds10

About ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 4114177) has the molecular formula C33H27N3O6S2 and a molecular weight of 625.73 g/mol. Its IUPAC name is ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID4114177
Molecular FormulaC33H27N3O6S2
Molecular Weight625.73 g/mol
Exact Mass625.13
IUPAC Nameethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nc1
InChIInChI=1S/C33H27N3O6S2/c1-3-41-32(39)26-23(20-11-7-5-8-12-20)18-43-30(26)35-28(37)22-15-16-25(34-17-22)29(38)36-31-27(33(40)42-4-2)24(19-44-31)21-13-9-6-10-14-21/h5-19H,3-4H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyOGZYQNOQMZKPHX-UHFFFAOYSA-N
XLogP7.40
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl5(isonicotinamido)(23bithiophene)4carboxylate
CID 661910
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
ethyl 4-({[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetyl}amino)benzoate
CID 2203061
ethyl 2-{2-[(1H-indol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
Ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5019563
Ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate chloride
CID 16195926
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2680607
Isopropyl 4-(3-methylphenyl)-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1225702
methyl 3-[2-(2-anilino-2-oxoacetyl)-1H-pyrrol-1-yl]-1-benzothiophene-2-carboxylate
CID 3776864
methyl 6-[({[3-(4-fluorophenyl)-5-(2-thienyl)-1H-pyrrol-2-yl]carbonyl}amino)methyl]nicotinate
CID 67078580
Ethyl 5-ethyl-4-methyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2110610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 4114177) is ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nc1.
What is the InChIKey of ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is OGZYQNOQMZKPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O6S2/c1-3-41-32(39)26-23(20-11-7-5-8-12-20)18-43-30(26)35-28(37)22-15-16-25(34-17-22)29(38)36-31-27(33(40)42-4-2)24(19-44-31)21-13-9-6-10-14-21/h5-19H,3-4H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 625.73 g/mol, XLogP of 7.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4114177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).