ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H19N3O4S — CID 68610729

IUPACethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)C=Cc3cccc(O)c3)c2C#N)C1
InChIInChI=1S/C20H19N3O4S/c1-2-27-20(26)23-9-8-15-16(11-21)19(28-17(15)12-23)22-18(25)7-6-13-4-3-5-14(24)10-13/h3-7,10,24H,2,8-9,12H2,1H3,(H,22,25)
InChIKeyKRCCWOYPULLOLL-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.49
Rot. Bonds4

About ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68610729) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID68610729
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)C=Cc3cccc(O)c3)c2C#N)C1
InChIInChI=1S/C20H19N3O4S/c1-2-27-20(26)23-9-8-15-16(11-21)19(28-17(15)12-23)22-18(25)7-6-13-4-3-5-14(24)10-13/h3-7,10,24H,2,8-9,12H2,1H3,(H,22,25)
InChIKeyKRCCWOYPULLOLL-UHFFFAOYSA-N
XLogP3.49
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609601
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4668972
ethyl 3-cyano-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306369
ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68611659
carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 158938045
[2-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-oxoethyl] acetate
CID 59306469
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306305
2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609788
ethyl 3-cyano-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3316497
ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306321
2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68607688
ethyl 2-[(4-acetylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3260996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68610729) is ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)C=Cc3cccc(O)c3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KRCCWOYPULLOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-2-27-20(26)23-9-8-15-16(11-21)19(28-17(15)12-23)22-18(25)7-6-13-4-3-5-14(24)10-13/h3-7,10,24H,2,8-9,12H2,1H3,(H,22,25).
What are the key properties of ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68610729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).