ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H23N3O3S — CID 84560422

IUPACethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C20H23N3O3S/c1-3-26-20(25)18-15-10-11-23(2)12-16(15)27-19(18)22-17(24)9-6-13-4-7-14(21)8-5-13/h4-9H,3,10-12,21H2,1-2H3,(H,22,24)/b9-6+
InChIKeyQXYFRTOEGZVSHA-RMKNXTFCSA-N
MW385.49 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 84560422) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID84560422
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Nameethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C20H23N3O3S/c1-3-26-20(25)18-15-10-11-23(2)12-16(15)27-19(18)22-17(24)9-6-13-4-7-14(21)8-5-13/h4-9H,3,10-12,21H2,1-2H3,(H,22,24)/b9-6+
InChIKeyQXYFRTOEGZVSHA-RMKNXTFCSA-N
XLogP3.15
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 6-O-methyl 2-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018027
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
ethyl 6-methyl-2-(methylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 134113577
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55544094
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3562803
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
ethyl 2-[(4-ethoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973287
ethyl 6-methyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3712667
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
ethyl 2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 844242
methyl 6-ethyl-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4154998
ethyl 2-[(4-cyanobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is QXYFRTOEGZVSHA-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-26-20(25)18-15-10-11-23(2)12-16(15)27-19(18)22-17(24)9-6-13-4-7-14(21)8-5-13/h4-9H,3,10-12,21H2,1-2H3,(H,22,24)/b9-6+.
What are the key properties of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 84560422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).