ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C17H21N3O3S — CID 8024678

IUPACethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N/C(C)=C(\C#N)C(N)=O)sc2c1CCCCC2
InChIInChI=1S/C17H21N3O3S/c1-3-23-17(22)14-11-7-5-4-6-8-13(11)24-16(14)20-10(2)12(9-18)15(19)21/h20H,3-8H2,1-2H3,(H2,19,21)/b12-10+
InChIKeyJVUOSKONHVBBFU-ZRDIBKRKSA-N
MW347.44 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 8024678) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID8024678
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N/C(C)=C(\C#N)C(N)=O)sc2c1CCCCC2
InChIInChI=1S/C17H21N3O3S/c1-3-23-17(22)14-11-7-5-4-6-8-13(11)24-16(14)20-10(2)12(9-18)15(19)21/h20H,3-8H2,1-2H3,(H2,19,21)/b12-10+
InChIKeyJVUOSKONHVBBFU-ZRDIBKRKSA-N
XLogP2.89
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
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)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 56837482
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 832939
(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6151268
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 8024678) is ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(N/C(C)=C(\C#N)C(N)=O)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is JVUOSKONHVBBFU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-23-17(22)14-11-7-5-4-6-8-13(11)24-16(14)20-10(2)12(9-18)15(19)21/h20H,3-8H2,1-2H3,(H2,19,21)/b12-10+.
What are the key properties of ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 8024678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).