ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate

C25H24N2O3S — CID 137131177

IUPACethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C)cc2)sc(C=C2C=Nc3c(CC)cccc32)c1O
InChIInChI=1S/C25H24N2O3S/c1-4-16-7-6-8-19-17(14-26-22(16)19)13-20-23(28)21(25(29)30-5-2)24(31-20)27-18-11-9-15(3)10-12-18/h6-14,27-28H,4-5H2,1-3H3
InChIKeyYKBQLVAHWKBKRQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP6.50
Rot. Bonds6

About ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate

ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate (PubChem CID 137131177) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate
PubChem CID137131177
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Nameethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C)cc2)sc(C=C2C=Nc3c(CC)cccc32)c1O
InChIInChI=1S/C25H24N2O3S/c1-4-16-7-6-8-19-17(14-26-22(16)19)13-20-23(28)21(25(29)30-5-2)24(31-20)27-18-11-9-15(3)10-12-18/h6-14,27-28H,4-5H2,1-3H3
InChIKeyYKBQLVAHWKBKRQ-UHFFFAOYSA-N
XLogP6.50
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate
CID 135440901
ethyl 4-hydroxy-2-(4-methylanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546047
[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
CID 137021971
3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 135504626
5-[(E)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 135991435
ethyl 4-hydroxy-2-[4-(hydroxymethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546033
N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide
CID 137262737
CID 173476418
CID 173476418
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate
CID 135718265
N-(2,4-difluorophenyl)-2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetamide
CID 4541655
3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 137140788

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate (CID 137131177) is ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccc(C)cc2)sc(C=C2C=Nc3c(CC)cccc32)c1O.
What is the InChIKey of ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate?
The InChIKey is YKBQLVAHWKBKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-4-16-7-6-8-19-17(14-26-22(16)19)13-20-23(28)21(25(29)30-5-2)24(31-20)27-18-11-9-15(3)10-12-18/h6-14,27-28H,4-5H2,1-3H3.
What are the key properties of ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate?
ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-(4-methylanilino)thiophene-3-carboxylate is sourced from PubChem (CID 137131177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).