6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid

C15H22N2O4S — CID 39186888

IUPAC6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
SMILESCCC(=O)Nc1sc(C)cc1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H22N2O4S/c1-3-12(18)17-15-11(9-10(2)22-15)14(21)16-8-6-4-5-7-13(19)20/h9H,3-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeySZUPHVJFGHKQKT-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.78
Rot. Bonds9

About 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid

6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid (PubChem CID 39186888) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
PubChem CID39186888
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
SMILESCCC(=O)Nc1sc(C)cc1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H22N2O4S/c1-3-12(18)17-15-11(9-10(2)22-15)14(21)16-8-6-4-5-7-13(19)20/h9H,3-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeySZUPHVJFGHKQKT-UHFFFAOYSA-N
XLogP2.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033414
N-(2-aminoethyl)-5-methyl-2-(propanoylamino)thiophene-3-carboxamide
CID 39162635
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid
CID 82033354
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
7-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]heptanoic acid
CID 43092885
ethane;10-(propanoylamino)decanoic acid;11-(propanoylamino)undecanoic acid
CID 156732103
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
8-[(3-methyl-1,2-thiazole-4-carbonyl)amino]octanoic acid
CID 120535597
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid
CID 119220034

Frequently Asked Questions

What is the IUPAC name of 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid (CID 39186888) is 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid is CCC(=O)Nc1sc(C)cc1C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid?
The InChIKey is SZUPHVJFGHKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-12(18)17-15-11(9-10(2)22-15)14(21)16-8-6-4-5-7-13(19)20/h9H,3-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid?
6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid has a molecular weight of 326.42 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 39186888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).