3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid

C12H19N3O3S — CID 114248386

IUPAC3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCSCCCNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-19-6-4-5-13-12(18)15-9-7-8(2)14-10(9)11(16)17/h7,14H,3-6H2,1-2H3,(H,16,17)(H2,13,15,18)
InChIKeyOJUPBVQOLSHXNK-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.29
Rot. Bonds7

About 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid

3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 114248386) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID114248386
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCSCCCNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-19-6-4-5-13-12(18)15-9-7-8(2)14-10(9)11(16)17/h7,14H,3-6H2,1-2H3,(H,16,17)(H2,13,15,18)
InChIKeyOJUPBVQOLSHXNK-UHFFFAOYSA-N
XLogP2.29
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483206
3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483171
5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
CID 113483228
5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 114469346
3-(2-methoxypropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 102699731
5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 106404755
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483193
5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid
CID 114873872
5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid
CID 113483116
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid (CID 114248386) is 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid is CCSCCCNC(=O)Nc1cc(C)[nH]c1C(=O)O.
What is the InChIKey of 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OJUPBVQOLSHXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-19-6-4-5-13-12(18)15-9-7-8(2)14-10(9)11(16)17/h7,14H,3-6H2,1-2H3,(H,16,17)(H2,13,15,18).
What are the key properties of 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 114248386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).