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

C24H27N3O4S — CID 19131433

IUPACethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)o2)sc2c1CCCC2
InChIInChI=1S/C24H27N3O4S/c1-2-30-24(29)21-18-8-4-5-9-19(18)32-23(21)26-22(28)16(15-25)14-17-10-11-20(31-17)27-12-6-3-7-13-27/h10-11,14H,2-9,12-13H2,1H3,(H,26,28)/b16-14-
InChIKeyNKCCXXWIXASUSZ-PEZBUJJGSA-N
MW453.56 g/mol
LogP4.93
Rot. Bonds6

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

ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19131433) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19131433
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)o2)sc2c1CCCC2
InChIInChI=1S/C24H27N3O4S/c1-2-30-24(29)21-18-8-4-5-9-19(18)32-23(21)26-22(28)16(15-25)14-17-10-11-20(31-17)27-12-6-3-7-13-27/h10-11,14H,2-9,12-13H2,1H3,(H,26,28)/b16-14-
InChIKeyNKCCXXWIXASUSZ-PEZBUJJGSA-N
XLogP4.93
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19131434
ethyl 2-[[3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744457
ethyl 2-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3113839
ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382144
ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21381317
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-[[(Z)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2130439
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)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
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 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 56837482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19131433) is ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)o2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NKCCXXWIXASUSZ-PEZBUJJGSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-30-24(29)21-18-8-4-5-9-19(18)32-23(21)26-22(28)16(15-25)14-17-10-11-20(31-17)27-12-6-3-7-13-27/h10-11,14H,2-9,12-13H2,1H3,(H,26,28)/b16-14-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19131433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).