methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid

C13H15N3O3S — CID 68811872

IUPACmethyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid
SMILESCc1csc(-c2n[nH]c(=O)cc2CCN(C)C(=O)O)c1
InChIInChI=1S/C13H15N3O3S/c1-8-5-10(20-7-8)12-9(6-11(17)14-15-12)3-4-16(2)13(18)19/h5-7H,3-4H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyZFLMXKKGEFSDSQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.96
Rot. Bonds4

About methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid

methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid (PubChem CID 68811872) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid
PubChem CID68811872
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Namemethyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid
SMILESCc1csc(-c2n[nH]c(=O)cc2CCN(C)C(=O)O)c1
InChIInChI=1S/C13H15N3O3S/c1-8-5-10(20-7-8)12-9(6-11(17)14-15-12)3-4-16(2)13(18)19/h5-7H,3-4H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyZFLMXKKGEFSDSQ-UHFFFAOYSA-N
XLogP1.96
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
4-[methyl-(4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 110836782
2-(4-methoxy-2,3,5-trimethylphenyl)ethyl-methylcarbamic acid
CID 115171275
2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid
CID 140558957
2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid
CID 104547005
1,1,1-trifluoro-3-[4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]propan-2-one
CID 159754187
2-(2-bromo-5-fluorophenyl)ethyl-methylcarbamic acid
CID 150275747
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
2-chloro-6-(4-methylthiophen-2-yl)pyridine-4-carboxylic acid
CID 86257397
1-[5-(1H-indazol-3-yl)thiophen-3-yl]-2-(4-methylphenyl)ethanone
CID 147598653
4-hydroxy-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one
CID 142690981
2-chloro-4-(4-methylthiophen-2-yl)benzoic acid
CID 53445529

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid?
The IUPAC name of methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid (CID 68811872) is methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid?
The canonical SMILES for methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid is Cc1csc(-c2n[nH]c(=O)cc2CCN(C)C(=O)O)c1.
What is the InChIKey of methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid?
The InChIKey is ZFLMXKKGEFSDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-5-10(20-7-8)12-9(6-11(17)14-15-12)3-4-16(2)13(18)19/h5-7H,3-4H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid?
methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid has a molecular weight of 293.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid is sourced from PubChem (CID 68811872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).