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'}

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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).