methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

C16H13N3O5S — CID 6129292

IUPACmethyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccco2)sc(C(N)=O)c1C
InChIInChI=1S/C16H13N3O5S/c1-8-11(16(22)23-2)15(25-12(8)13(18)20)19-14(21)9(7-17)6-10-4-3-5-24-10/h3-6H,1-2H3,(H2,18,20)(H,19,21)/b9-6+
InChIKeyVBIFQKKSIJECMQ-RMKNXTFCSA-N
MW359.36 g/mol
LogP2.08
Rot. Bonds5

About methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 6129292) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID6129292
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Namemethyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccco2)sc(C(N)=O)c1C
InChIInChI=1S/C16H13N3O5S/c1-8-11(16(22)23-2)15(25-12(8)13(18)20)19-14(21)9(7-17)6-10-4-3-5-24-10/h3-6H,1-2H3,(H2,18,20)(H,19,21)/b9-6+
InChIKeyVBIFQKKSIJECMQ-RMKNXTFCSA-N
XLogP2.08
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6129198
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7912177
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
methyl 2-[[(E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2238948
methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6129016
(E)-2-cyano-3-(furan-2-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 954076
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
CID 2971056
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (CID 6129292) is methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccco2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VBIFQKKSIJECMQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-8-11(16(22)23-2)15(25-12(8)13(18)20)19-14(21)9(7-17)6-10-4-3-5-24-10/h3-6H,1-2H3,(H2,18,20)(H,19,21)/b9-6+.
What are the key properties of methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 359.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 6129292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).