ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate

C28H26N2O4S — CID 164617671

IUPACethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2sc(Nc3ccccc3)c(C(=O)OCC)c2-c2ccccc2)nc1C
InChIInChI=1S/C28H26N2O4S/c1-4-33-27(31)21-16-17-22(29-18(21)3)25-23(19-12-8-6-9-13-19)24(28(32)34-5-2)26(35-25)30-20-14-10-7-11-15-20/h6-17,30H,4-5H2,1-3H3
InChIKeySDBBNVNLQNQZAV-UHFFFAOYSA-N
MW486.59 g/mol
LogP6.88
Rot. Bonds8

About ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate

ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate (PubChem CID 164617671) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate
PubChem CID164617671
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Nameethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2sc(Nc3ccccc3)c(C(=O)OCC)c2-c2ccccc2)nc1C
InChIInChI=1S/C28H26N2O4S/c1-4-33-27(31)21-16-17-22(29-18(21)3)25-23(19-12-8-6-9-13-19)24(28(32)34-5-2)26(35-25)30-20-14-10-7-11-15-20/h6-17,30H,4-5H2,1-3H3
InChIKeySDBBNVNLQNQZAV-UHFFFAOYSA-N
XLogP6.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 690223
Ethyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009130
Methyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009439
ethyl 2-methyl-6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyridine-3-carboxylate
CID 90644881
ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate
CID 90644882
Methyl 4-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)benzoate
CID 1006899
Methyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 689249
2-[[[(6-Methyl-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 990429
Ethyl 3-amino-2-carbamoyl-6-methyl-4-phenylthieno[2,3-b]pyridine-5-carboxylate
CID 990724
Ethyl 4-cyano-3-methyl-5-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1222047
Ethyl 3-amino-6-cyclopropyl-4-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 1380392
Butyl 4-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]benzoate
CID 1622536

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate (CID 164617671) is ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(-c2sc(Nc3ccccc3)c(C(=O)OCC)c2-c2ccccc2)nc1C.
What is the InChIKey of ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate?
The InChIKey is SDBBNVNLQNQZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-4-33-27(31)21-16-17-22(29-18(21)3)25-23(19-12-8-6-9-13-19)24(28(32)34-5-2)26(35-25)30-20-14-10-7-11-15-20/h6-17,30H,4-5H2,1-3H3.
What are the key properties of ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate?
ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 164617671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).