ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

C22H25N3O5S — CID 89070177

IUPACethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCC2=C(C1)SC(NC(=O)/C=C/c1cccc(OCCO)c1)C2C#N
InChIInChI=1S/C22H25N3O5S/c1-2-29-22(28)25-9-8-17-18(13-23)21(31-19(17)14-25)24-20(27)7-6-15-4-3-5-16(12-15)30-11-10-26/h3-7,12,18,21,26H,2,8-11,14H2,1H3,(H,24,27)/b7-6+
InChIKeyZHWKKXQPQMHKPB-VOTSOKGWSA-N
MW443.53 g/mol
LogP2.52
Rot. Bonds7

About ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 89070177) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID89070177
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Nameethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCC2=C(C1)SC(NC(=O)/C=C/c1cccc(OCCO)c1)C2C#N
InChIInChI=1S/C22H25N3O5S/c1-2-29-22(28)25-9-8-17-18(13-23)21(31-19(17)14-25)24-20(27)7-6-15-4-3-5-16(12-15)30-11-10-26/h3-7,12,18,21,26H,2,8-11,14H2,1H3,(H,24,27)/b7-6+
InChIKeyZHWKKXQPQMHKPB-VOTSOKGWSA-N
XLogP2.52
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 89070177) is ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCC2=C(C1)SC(NC(=O)/C=C/c1cccc(OCCO)c1)C2C#N.
What is the InChIKey of ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ZHWKKXQPQMHKPB-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-2-29-22(28)25-9-8-17-18(13-23)21(31-19(17)14-25)24-20(27)7-6-15-4-3-5-16(12-15)30-11-10-26/h3-7,12,18,21,26H,2,8-11,14H2,1H3,(H,24,27)/b7-6+.
What are the key properties of ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[(E)-3-[3-(2-hydroxyethoxy)phenyl]prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 89070177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).