(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid

C15H20N2O4S — CID 120693161

IUPAC(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCCNC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C15H20N2O4S/c1-2-3-5-12(15(20)21)17-13(18)6-4-8-16-14(19)11-7-9-22-10-11/h2-3,7,9-10,12H,4-6,8H2,1H3,(H,16,19)(H,17,18)(H,20,21)/b3-2+
InChIKeyZURDFMRDJUBHRC-NSCUHMNNSA-N
MW324.40 g/mol
LogP1.79
Rot. Bonds9

About (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid

(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid (PubChem CID 120693161) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid
PubChem CID120693161
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCCNC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C15H20N2O4S/c1-2-3-5-12(15(20)21)17-13(18)6-4-8-16-14(19)11-7-9-22-10-11/h2-3,7,9-10,12H,4-6,8H2,1H3,(H,16,19)(H,17,18)(H,20,21)/b3-2+
InChIKeyZURDFMRDJUBHRC-NSCUHMNNSA-N
XLogP1.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
2-cyclopropyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]acetic acid
CID 119214036
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 46440747
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 43043343
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid (CID 120693161) is (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCCNC(=O)c1ccsc1)C(=O)O.
What is the InChIKey of (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid?
The InChIKey is ZURDFMRDJUBHRC-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-3-5-12(15(20)21)17-13(18)6-4-8-16-14(19)11-7-9-22-10-11/h2-3,7,9-10,12H,4-6,8H2,1H3,(H,16,19)(H,17,18)(H,20,21)/b3-2+.
What are the key properties of (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid?
(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid has a molecular weight of 324.40 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120693161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).