ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H25N3O3S — CID 6272473

IUPACethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cn(C)c3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C25H25N3O3S/c1-4-31-25(30)22-19-10-9-15(2)11-21(19)32-24(22)27-23(29)16(13-26)12-17-14-28(3)20-8-6-5-7-18(17)20/h5-8,12,14-15H,4,9-11H2,1-3H3,(H,27,29)/b16-12+
InChIKeyCCNQURKMAPXPBY-FOWTUZBSSA-N
MW447.56 g/mol
LogP5.09
Rot. Bonds5

About ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6272473) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6272473
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cn(C)c3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C25H25N3O3S/c1-4-31-25(30)22-19-10-9-15(2)11-21(19)32-24(22)27-23(29)16(13-26)12-17-14-28(3)20-8-6-5-7-18(17)20/h5-8,12,14-15H,4,9-11H2,1-3H3,(H,27,29)/b16-12+
InChIKeyCCNQURKMAPXPBY-FOWTUZBSSA-N
XLogP5.09
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18864177
methyl 2-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11947566
ethyl (6R)-2-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146738
ethyl (6S)-2-[[(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1386395
ethyl 2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3662116
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-[[(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6040406
(6S)-2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5449807
ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4256629
ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42497229
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6272473) is ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cn(C)c3ccccc23)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CCNQURKMAPXPBY-FOWTUZBSSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-4-31-25(30)22-19-10-9-15(2)11-21(19)32-24(22)27-23(29)16(13-26)12-17-14-28(3)20-8-6-5-7-18(17)20/h5-8,12,14-15H,4,9-11H2,1-3H3,(H,27,29)/b16-12+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(1-methylindol-3-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6272473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).