4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

C16H18N4O6S — CID 19498544

IUPAC4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2cn(C)nc2C(=O)O)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H18N4O6S/c1-7-9(16(25)26-5)13(27-11(7)14(22)19(2)3)17-12(21)8-6-20(4)18-10(8)15(23)24/h6H,1-5H3,(H,17,21)(H,23,24)
InChIKeyVTBCRICRVVOSFS-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.23
Rot. Bonds5

About 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498544) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498544
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2cn(C)nc2C(=O)O)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H18N4O6S/c1-7-9(16(25)26-5)13(27-11(7)14(22)19(2)3)17-12(21)8-6-20(4)18-10(8)15(23)24/h6H,1-5H3,(H,17,21)(H,23,24)
InChIKeyVTBCRICRVVOSFS-UHFFFAOYSA-N
XLogP1.23
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498171
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498591
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261921
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3554814
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001341
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4181648
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498544) is 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is COC(=O)c1c(NC(=O)c2cn(C)nc2C(=O)O)sc(C(=O)N(C)C)c1C.
What is the InChIKey of 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VTBCRICRVVOSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-7-9(16(25)26-5)13(27-11(7)14(22)19(2)3)17-12(21)8-6-20(4)18-10(8)15(23)24/h6H,1-5H3,(H,17,21)(H,23,24).
What are the key properties of 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 394.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).