methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate

C24H18N4O6S2 — CID 4640060

IUPACmethyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3sc(C(=O)OC)c(C)c3C#N)cc2)c(C#N)c1C
InChIInChI=1S/C24H18N4O6S2/c1-11-15(9-25)21(35-17(11)23(31)33-3)27-19(29)13-5-7-14(8-6-13)20(30)28-22-16(10-26)12(2)18(36-22)24(32)34-4/h5-8H,1-4H3,(H,27,29)(H,28,30)
InChIKeyIZJGVQMYFIHCNH-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.25
Rot. Bonds6

About methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate

methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 4640060) has the molecular formula C24H18N4O6S2 and a molecular weight of 522.56 g/mol. Its IUPAC name is methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID4640060
Molecular FormulaC24H18N4O6S2
Molecular Weight522.56 g/mol
Exact Mass522.07
IUPAC Namemethyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3sc(C(=O)OC)c(C)c3C#N)cc2)c(C#N)c1C
InChIInChI=1S/C24H18N4O6S2/c1-11-15(9-25)21(35-17(11)23(31)33-3)27-19(29)13-5-7-14(8-6-13)20(30)28-22-16(10-26)12(2)18(36-22)24(32)34-4/h5-8H,1-4H3,(H,27,29)(H,28,30)
InChIKeyIZJGVQMYFIHCNH-UHFFFAOYSA-N
XLogP4.25
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide
CID 126064797
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
methyl 4-cyano-5-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 44918905
N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-4-methoxybenzamide
CID 1131597
methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate
CID 5093763
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
4-cyano-5-[(3,4-dimethoxybenzoyl)amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131492
ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
CID 55502906
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate (CID 4640060) is methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3sc(C(=O)OC)c(C)c3C#N)cc2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is IZJGVQMYFIHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6S2/c1-11-15(9-25)21(35-17(11)23(31)33-3)27-19(29)13-5-7-14(8-6-13)20(30)28-22-16(10-26)12(2)18(36-22)24(32)34-4/h5-8H,1-4H3,(H,27,29)(H,28,30).
What are the key properties of methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate?
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4640060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).