2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid

C10H15N3O5S2 — CID 106340230

IUPAC2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCS(=O)(=O)NCCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C10H15N3O5S2/c1-20(17,18)12-5-2-4-11-10(16)13-8-7(9(14)15)3-6-19-8/h3,6,12H,2,4-5H2,1H3,(H,14,15)(H2,11,13,16)
InChIKeyQAJJKCILTYTHIN-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.51
Rot. Bonds7

About 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid

2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 106340230) has the molecular formula C10H15N3O5S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID106340230
Molecular FormulaC10H15N3O5S2
Molecular Weight321.38 g/mol
Exact Mass321.05
IUPAC Name2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCS(=O)(=O)NCCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C10H15N3O5S2/c1-20(17,18)12-5-2-4-11-10(16)13-8-7(9(14)15)3-6-19-8/h3,6,12H,2,4-5H2,1H3,(H,14,15)(H2,11,13,16)
InChIKeyQAJJKCILTYTHIN-UHFFFAOYSA-N
XLogP0.51
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-(5-hydroxypentylcarbamoylamino)thiophene-3-carboxylic acid
CID 107318257
2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
CID 115326341
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106049277
2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113931
2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 63113433
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-(2-ethoxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113875
2-[[(E)-pent-3-enyl]carbamoylamino]thiophene-3-carboxylic acid
CID 113465789
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114663
2-(2-carbamoyloxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 83203568
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid
CID 63113877

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid (CID 106340230) is 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid is CS(=O)(=O)NCCCNC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is QAJJKCILTYTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S2/c1-20(17,18)12-5-2-4-11-10(16)13-8-7(9(14)15)3-6-19-8/h3,6,12H,2,4-5H2,1H3,(H,14,15)(H2,11,13,16).
What are the key properties of 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid?
2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 106340230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).