N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide

C22H23N3O4S — CID 90888838

IUPACN-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1C=CC(=O)NC1c2scc(C#N)c2CCN1C(=O)COC
InChIInChI=1S/C22H23N3O4S/c1-3-29-18-7-5-4-6-15(18)8-9-19(26)24-22-21-17(16(12-23)14-30-21)10-11-25(22)20(27)13-28-2/h4-9,14,22H,3,10-11,13H2,1-2H3,(H,24,26)
InChIKeyKSJQYMFUZIMQJK-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.88
Rot. Bonds7

About N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide

N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 90888838) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide
PubChem CID90888838
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1C=CC(=O)NC1c2scc(C#N)c2CCN1C(=O)COC
InChIInChI=1S/C22H23N3O4S/c1-3-29-18-7-5-4-6-15(18)8-9-19(26)24-22-21-17(16(12-23)14-30-21)10-11-25(22)20(27)13-28-2/h4-9,14,22H,3,10-11,13H2,1-2H3,(H,24,26)
InChIKeyKSJQYMFUZIMQJK-UHFFFAOYSA-N
XLogP2.88
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide (CID 90888838) is N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1C=CC(=O)NC1c2scc(C#N)c2CCN1C(=O)COC.
What is the InChIKey of N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is KSJQYMFUZIMQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-29-18-7-5-4-6-15(18)8-9-19(26)24-22-21-17(16(12-23)14-30-21)10-11-25(22)20(27)13-28-2/h4-9,14,22H,3,10-11,13H2,1-2H3,(H,24,26).
What are the key properties of N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 425.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90888838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).