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

C24H26N2O5S — CID 2146738

IUPACethyl (6R)-2-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C24H26N2O5S/c1-5-31-24(28)21-17-8-6-14(2)10-20(17)32-23(21)26-22(27)16(13-25)11-15-7-9-18(29-3)19(12-15)30-4/h7,9,11-12,14H,5-6,8,10H2,1-4H3,(H,26,27)/b16-11+/t14-/m1/s1
InChIKeyZCLNRSLAYBJQDW-DSQDWWTGSA-N
MW454.55 g/mol
LogP4.61
Rot. Bonds7

About 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

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 (PubChem CID 2146738) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (6R)-2-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2146738
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Nameethyl (6R)-2-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C24H26N2O5S/c1-5-31-24(28)21-17-8-6-14(2)10-20(17)32-23(21)26-22(27)16(13-25)11-15-7-9-18(29-3)19(12-15)30-4/h7,9,11-12,14H,5-6,8,10H2,1-4H3,(H,26,27)/b16-11+/t14-/m1/s1
InChIKeyZCLNRSLAYBJQDW-DSQDWWTGSA-N
XLogP4.61
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18864166
ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863962
ethyl 2-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278
methyl 2-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11947566
2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790155
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382097
ethyl 2-[[(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382099
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
(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-[[3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4242173

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of 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?
The InChIKey is ZCLNRSLAYBJQDW-DSQDWWTGSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-5-31-24(28)21-17-8-6-14(2)10-20(17)32-23(21)26-22(27)16(13-25)11-15-7-9-18(29-3)19(12-15)30-4/h7,9,11-12,14H,5-6,8,10H2,1-4H3,(H,26,27)/b16-11+/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2146738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).