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

C20H18N4O5S — CID 6307627

IUPACethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C#N)C1
InChIInChI=1S/C20H18N4O5S/c1-2-29-20(26)23-9-8-15-16(11-21)19(30-17(15)12-23)22-18(25)7-6-13-4-3-5-14(10-13)24(27)28/h3-7,10H,2,8-9,12H2,1H3,(H,22,25)/b7-6+
InChIKeyJZAFGAJMJMPRPV-VOTSOKGWSA-N
MW426.45 g/mol
LogP3.69
Rot. Bonds5

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

ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 6307627) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID6307627
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Nameethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C#N)C1
InChIInChI=1S/C20H18N4O5S/c1-2-29-20(26)23-9-8-15-16(11-21)19(30-17(15)12-23)22-18(25)7-6-13-4-3-5-14(10-13)24(27)28/h3-7,10H,2,8-9,12H2,1H3,(H,22,25)/b7-6+
InChIKeyJZAFGAJMJMPRPV-VOTSOKGWSA-N
XLogP3.69
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide
CID 3141589
4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
CID 1130926
ethyl 3-cyano-2-[(2,3-dihydro-1H-indol-1-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2816592
ethyl 3-cyano-2-(2-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4671487
ethyl 2-cinnamamido-3-cyano-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 5838230
ethyl 3-cyano-2-(3-(2,5-dioxopyrrolidin-1-yl)benzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4135149
(E)-N-(6-acetyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(4-nitrophenyl)acrylamide
CID 5841972
(E)-ethyl 3-cyano-2-(3-(5-nitrothiophen-2-yl)acrylamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 6282496
methyl 3-carbamoyl-2-(3-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 16823443
methyl 3-cyano-2-(3-(2,5-dioxopyrrolidin-1-yl)benzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 16823461
ethyl 3-cyano-2-[[(E)-3-(5-fluoro-2-methylphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306308
ethyl 3-cyano-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306349

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 6307627) is ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is JZAFGAJMJMPRPV-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-2-29-20(26)23-9-8-15-16(11-21)19(30-17(15)12-23)22-18(25)7-6-13-4-3-5-14(10-13)24(27)28/h3-7,10H,2,8-9,12H2,1H3,(H,22,25)/b7-6+.
What are the key properties of ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 6307627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).