ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H25NO3S — CID 46095016

IUPACethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=C(C)C)sc2c1CCC(CC)C2
InChIInChI=1S/C18H25NO3S/c1-5-12-7-8-13-14(10-12)23-17(16(13)18(21)22-6-2)19-15(20)9-11(3)4/h9,12H,5-8,10H2,1-4H3,(H,19,20)
InChIKeyIGVIIHJDVSVSHN-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.34
Rot. Bonds5

About ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46095016) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46095016
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nameethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=C(C)C)sc2c1CCC(CC)C2
InChIInChI=1S/C18H25NO3S/c1-5-12-7-8-13-14(10-12)23-17(16(13)18(21)22-6-2)19-15(20)9-11(3)4/h9,12H,5-8,10H2,1-4H3,(H,19,20)
InChIKeyIGVIIHJDVSVSHN-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756931
ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586
ethyl (6R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757333
ethyl (6S)-2-(3,3-dimethylbutanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757006
ethyl (6S)-6-ethyl-2-[[(2R)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757008
ethyl (6S)-6-ethyl-2-[[(2S)-2-methylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757009
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40567155
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1001159
ethyl (6R)-2-(cyclopropanecarbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756952
ethyl 2-[(2,2-diphenylacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3459399

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46095016) is ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=C(C)C)sc2c1CCC(CC)C2.
What is the InChIKey of ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IGVIIHJDVSVSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-12-7-8-13-14(10-12)23-17(16(13)18(21)22-6-2)19-15(20)9-11(3)4/h9,12H,5-8,10H2,1-4H3,(H,19,20).
What are the key properties of ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46095016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).