ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C19H23ClN2O3S2 — CID 44826388

IUPACethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2c1CCN(CC)C2.Cl
InChIInChI=1S/C19H22N2O3S2.ClH/c1-3-21-10-9-14-15(12-21)26-18(17(14)19(23)24-4-2)20-16(22)8-7-13-6-5-11-25-13;/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,22);1H/b8-7+;
InChIKeyLXEVNSHRDCOCHD-USRGLUTNSA-N
MW426.99 g/mol
LogP4.44
Rot. Bonds6

About ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44826388) has the molecular formula C19H23ClN2O3S2 and a molecular weight of 426.99 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID44826388
Molecular FormulaC19H23ClN2O3S2
Molecular Weight426.99 g/mol
Exact Mass426.08
IUPAC Nameethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2c1CCN(CC)C2.Cl
InChIInChI=1S/C19H22N2O3S2.ClH/c1-3-21-10-9-14-15(12-21)26-18(17(14)19(23)24-4-2)20-16(22)8-7-13-6-5-11-25-13;/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,22);1H/b8-7+;
InChIKeyLXEVNSHRDCOCHD-USRGLUTNSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 3-carbamoyl-2-(3-thiophen-2-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607035
methyl 6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 6273052
methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4154998
propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3660007
6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3647152
methyl 2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520260
ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7545019
ethyl 6-ethyl-2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17468013
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
ethyl 6-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950132
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 84560422
ethyl 6-ethyl-2-[[2-(2-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949988

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44826388) is ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2c1CCN(CC)C2.Cl.
What is the InChIKey of ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is LXEVNSHRDCOCHD-USRGLUTNSA-N. The full InChI is InChI=1S/C19H22N2O3S2.ClH/c1-3-21-10-9-14-15(12-21)26-18(17(14)19(23)24-4-2)20-16(22)8-7-13-6-5-11-25-13;/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,22);1H/b8-7+;.
What are the key properties of ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 426.99 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44826388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).