4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid

C11H17N3O5S2 — CID 63114718

IUPAC4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NCCCS(N)(=O)=O)c(C(=O)O)c1C
InChIInChI=1S/C11H17N3O5S2/c1-6-7(2)20-9(8(6)10(15)16)14-11(17)13-4-3-5-21(12,18)19/h3-5H2,1-2H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)
InChIKeyGNHGCPJAIMYLAF-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.86
Rot. Bonds6

About 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid

4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 63114718) has the molecular formula C11H17N3O5S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID63114718
Molecular FormulaC11H17N3O5S2
Molecular Weight335.41 g/mol
Exact Mass335.06
IUPAC Name4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NCCCS(N)(=O)=O)c(C(=O)O)c1C
InChIInChI=1S/C11H17N3O5S2/c1-6-7(2)20-9(8(6)10(15)16)14-11(17)13-4-3-5-21(12,18)19/h3-5H2,1-2H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)
InChIKeyGNHGCPJAIMYLAF-UHFFFAOYSA-N
XLogP0.86
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.86
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-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114273
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
CID 116644675
2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114436
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 106248370
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107854026

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid (CID 63114718) is 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid is Cc1sc(NC(=O)NCCCS(N)(=O)=O)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is GNHGCPJAIMYLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S2/c1-6-7(2)20-9(8(6)10(15)16)14-11(17)13-4-3-5-21(12,18)19/h3-5H2,1-2H3,(H,15,16)(H2,12,18,19)(H2,13,14,17).
What are the key properties of 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid?
4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 63114718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).