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

C13H16N2O3S — CID 116644675

IUPAC4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCC#CCCNC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-4-5-6-7-14-13(18)15-11-10(12(16)17)8(2)9(3)19-11/h6-7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyPZSAALTWUHDHIT-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.60
Rot. Bonds4

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

4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 116644675) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID116644675
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCC#CCCNC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-4-5-6-7-14-13(18)15-11-10(12(16)17)8(2)9(3)19-11/h6-7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyPZSAALTWUHDHIT-UHFFFAOYSA-N
XLogP2.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
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
4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114718
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-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114436
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 106248370
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107854026
4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 107414198
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114793

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid (CID 116644675) is 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid is CC#CCCNC(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is PZSAALTWUHDHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-4-5-6-7-14-13(18)15-11-10(12(16)17)8(2)9(3)19-11/h6-7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid?
4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 116644675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).