methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

C16H13N3O4S2 — CID 6129198

IUPACmethyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccs2)sc(C(N)=O)c1C
InChIInChI=1S/C16H13N3O4S2/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+
InChIKeyRMOZEMWDFDBAHG-RMKNXTFCSA-N
MW375.43 g/mol
LogP2.55
Rot. Bonds5

About methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 6129198) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID6129198
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Namemethyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccs2)sc(C(N)=O)c1C
InChIInChI=1S/C16H13N3O4S2/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+
InChIKeyRMOZEMWDFDBAHG-RMKNXTFCSA-N
XLogP2.55
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.55
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-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6129292
methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5450774
ethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6392472
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
methyl 2-[[(E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2238948
2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 4504662
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696
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-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (CID 6129198) is methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(C#N)=C/c2cccs2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is RMOZEMWDFDBAHG-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13N3O4S2/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-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.55, 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-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 6129198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).