2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid

C12H12N4O3S — CID 63114434

IUPAC2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCc1nccc(CNC(=O)Nc2sccc2C(=O)O)n1
InChIInChI=1S/C12H12N4O3S/c1-7-13-4-2-8(15-7)6-14-12(19)16-10-9(11(17)18)3-5-20-10/h2-5H,6H2,1H3,(H,17,18)(H2,14,16,19)
InChIKeyJLRHLDVZCUALER-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.87
Rot. Bonds4

About 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid

2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63114434) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID63114434
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCc1nccc(CNC(=O)Nc2sccc2C(=O)O)n1
InChIInChI=1S/C12H12N4O3S/c1-7-13-4-2-8(15-7)6-14-12(19)16-10-9(11(17)18)3-5-20-10/h2-5H,6H2,1H3,(H,17,18)(H2,14,16,19)
InChIKeyJLRHLDVZCUALER-UHFFFAOYSA-N
XLogP1.87
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 55176740
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid
CID 115923726
2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63113857
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007542
1-[(4-chlorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47323613
2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 63113433
2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 82821483
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993148
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid (CID 63114434) is 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid is Cc1nccc(CNC(=O)Nc2sccc2C(=O)O)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is JLRHLDVZCUALER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-7-13-4-2-8(15-7)6-14-12(19)16-10-9(11(17)18)3-5-20-10/h2-5H,6H2,1H3,(H,17,18)(H2,14,16,19).
What are the key properties of 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid?
2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63114434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).