ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C16H18N2O6S2 — CID 8821633

IUPACethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)/C(C#N)=C/Nc1sc2c(c1C(=O)OCC)CCS(=O)(=O)C2
InChIInChI=1S/C16H18N2O6S2/c1-3-23-15(19)10(7-17)8-18-14-13(16(20)24-4-2)11-5-6-26(21,22)9-12(11)25-14/h8,18H,3-6,9H2,1-2H3/b10-8+
InChIKeySIMQSPSQTCFVPG-CSKARUKUSA-N
MW398.46 g/mol
LogP1.78
Rot. Bonds6

About ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 8821633) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID8821633
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Nameethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)/C(C#N)=C/Nc1sc2c(c1C(=O)OCC)CCS(=O)(=O)C2
InChIInChI=1S/C16H18N2O6S2/c1-3-23-15(19)10(7-17)8-18-14-13(16(20)24-4-2)11-5-6-26(21,22)9-12(11)25-14/h8,18H,3-6,9H2,1-2H3/b10-8+
InChIKeySIMQSPSQTCFVPG-CSKARUKUSA-N
XLogP1.78
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 832939
ethyl 2-[[2-(4-bromophenyl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602833
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 (E)-2-cyano-3-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]prop-2-enoate
CID 8811924
ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 18139858
ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498113
ethyl 2-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16581088
diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
CID 46371007
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498041
ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55596051
ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 56837482
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55514628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 8821633) is ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)/C(C#N)=C/Nc1sc2c(c1C(=O)OCC)CCS(=O)(=O)C2.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is SIMQSPSQTCFVPG-CSKARUKUSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-3-23-15(19)10(7-17)8-18-14-13(16(20)24-4-2)11-5-6-26(21,22)9-12(11)25-14/h8,18H,3-6,9H2,1-2H3/b10-8+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 8821633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).