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

C22H25N3O3S — CID 4256629

IUPACethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C#N)=Cc2cc(C)n(C)c2C)sc2c1CCCC2
InChIInChI=1S/C22H25N3O3S/c1-5-28-22(27)19-17-8-6-7-9-18(17)29-21(19)24-20(26)16(12-23)11-15-10-13(2)25(4)14(15)3/h10-11H,5-9H2,1-4H3,(H,24,26)
InChIKeyVNHJAKCKWIDNNR-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.30
Rot. Bonds5

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

ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4256629) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4256629
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C#N)=Cc2cc(C)n(C)c2C)sc2c1CCCC2
InChIInChI=1S/C22H25N3O3S/c1-5-28-22(27)19-17-8-6-7-9-18(17)29-21(19)24-20(26)16(12-23)11-15-10-13(2)25(4)14(15)3/h10-11H,5-9H2,1-4H3,(H,24,26)
InChIKeyVNHJAKCKWIDNNR-UHFFFAOYSA-N
XLogP4.30
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.30
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-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-2-cyano-3-[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382240
ethyl 2-[[(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382113
ethyl 2-[[(E)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6249413
ethyl 2-[[(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382069
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
ethyl 2-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
ethyl 2-[[(E)-2-cyano-3-(2,5-dichloro-3-methylimidazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 97303240
ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2874399
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 56837482
ethyl 2-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278
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 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C#N)=Cc2cc(C)n(C)c2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VNHJAKCKWIDNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-5-28-22(27)19-17-8-6-7-9-18(17)29-21(19)24-20(26)16(12-23)11-15-10-13(2)25(4)14(15)3/h10-11H,5-9H2,1-4H3,(H,24,26).
What are the key properties of ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4256629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).