2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

C13H20N2O5S — CID 106248370

IUPAC2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCOCC(O)CCNC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-7-8(2)21-11(10(7)12(17)18)15-13(19)14-5-4-9(16)6-20-3/h9,16H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeySDUDSRQGANNQOM-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.58
Rot. Bonds7

About 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 106248370) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID106248370
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCOCC(O)CCNC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-7-8(2)21-11(10(7)12(17)18)15-13(19)14-5-4-9(16)6-20-3/h9,16H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeySDUDSRQGANNQOM-UHFFFAOYSA-N
XLogP1.58
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 65048117
2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114436
2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114273
4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
CID 116644675
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114718
2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114330
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
1-(3-hydroxy-4-methoxybutyl)-3-phenylurea
CID 103875503
2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106244270

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (CID 106248370) is 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is COCC(O)CCNC(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is SDUDSRQGANNQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-7-8(2)21-11(10(7)12(17)18)15-13(19)14-5-4-9(16)6-20-3/h9,16H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 106248370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).