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

C19H18N4O3S — CID 59306420

IUPAC(E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
SMILESCOCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C19H18N4O3S/c1-26-12-18(25)23-8-6-14-15(9-20)19(27-16(14)11-23)22-17(24)5-4-13-3-2-7-21-10-13/h2-5,7,10H,6,8,11-12H2,1H3,(H,22,24)/b5-4+
InChIKeyDXHSFSUKIXIGTQ-SNAWJCMRSA-N
MW382.45 g/mol
LogP2.20
Rot. Bonds5

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

(E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 59306420) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
PubChem CID59306420
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
SMILESCOCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C19H18N4O3S/c1-26-12-18(25)23-8-6-14-15(9-20)19(27-16(14)11-23)22-17(24)5-4-13-3-2-7-21-10-13/h2-5,7,10H,6,8,11-12H2,1H3,(H,22,24)/b5-4+
InChIKeyDXHSFSUKIXIGTQ-SNAWJCMRSA-N
XLogP2.20
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.20
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 (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide (CID 59306420) is (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide is COCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.
What is the InChIKey of (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is DXHSFSUKIXIGTQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-26-12-18(25)23-8-6-14-15(9-20)19(27-16(14)11-23)22-17(24)5-4-13-3-2-7-21-10-13/h2-5,7,10H,6,8,11-12H2,1H3,(H,22,24)/b5-4+.
What are the key properties of (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 382.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 59306420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).