(E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid

C12H15NO3S2 — CID 120693770

IUPAC(E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1sccc1SC)C(=O)O
InChIInChI=1S/C12H15NO3S2/c1-3-4-5-8(12(15)16)13-11(14)10-9(17-2)6-7-18-10/h3-4,6-8H,5H2,1-2H3,(H,13,14)(H,15,16)/b4-3+
InChIKeyNDUTUBJNOKRZJW-ONEGZZNKSA-N
MW285.39 g/mol
LogP2.62
Rot. Bonds6

About (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid

(E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid (PubChem CID 120693770) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid
PubChem CID120693770
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name(E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1sccc1SC)C(=O)O
InChIInChI=1S/C12H15NO3S2/c1-3-4-5-8(12(15)16)13-11(14)10-9(17-2)6-7-18-10/h3-4,6-8H,5H2,1-2H3,(H,13,14)(H,15,16)/b4-3+
InChIKeyNDUTUBJNOKRZJW-ONEGZZNKSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693059
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890
(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid
CID 120692519
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120692557
(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid
CID 120693316
2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 43387169
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid (CID 120693770) is (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1sccc1SC)C(=O)O.
What is the InChIKey of (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid?
The InChIKey is NDUTUBJNOKRZJW-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-3-4-5-8(12(15)16)13-11(14)10-9(17-2)6-7-18-10/h3-4,6-8H,5H2,1-2H3,(H,13,14)(H,15,16)/b4-3+.
What are the key properties of (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid has a molecular weight of 285.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).