(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid

C17H19NO4S — CID 120692557

IUPAC(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1sc2ccc(OC)cc2c1C)C(=O)O
InChIInChI=1S/C17H19NO4S/c1-4-5-6-13(17(20)21)18-16(19)15-10(2)12-9-11(22-3)7-8-14(12)23-15/h4-5,7-9,13H,6H2,1-3H3,(H,18,19)(H,20,21)/b5-4+
InChIKeyKZWYSAWONBXENI-SNAWJCMRSA-N
MW333.41 g/mol
LogP3.37
Rot. Bonds6

About (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid

(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid (PubChem CID 120692557) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
PubChem CID120692557
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1sc2ccc(OC)cc2c1C)C(=O)O
InChIInChI=1S/C17H19NO4S/c1-4-5-6-13(17(20)21)18-16(19)15-10(2)12-9-11(22-3)7-8-14(12)23-15/h4-5,7-9,13H,6H2,1-3H3,(H,18,19)(H,20,21)/b5-4+
InChIKeyKZWYSAWONBXENI-SNAWJCMRSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.37
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

(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 119360630
2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119213549
N-(1-amino-4-methylpentan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119587432
N-(1-aminohexan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119667175
(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
CID 120694213
(E)-2-[(7-methoxy-2-methylquinoline-3-carbonyl)amino]hex-4-enoic acid
CID 120693173
5-methoxy-3-methyl-N-[2-(methylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 119502573
(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid
CID 120692677
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119997904
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119997903
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119607591
3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207244

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid (CID 120692557) is (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1sc2ccc(OC)cc2c1C)C(=O)O.
What is the InChIKey of (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid?
The InChIKey is KZWYSAWONBXENI-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-4-5-6-13(17(20)21)18-16(19)15-10(2)12-9-11(22-3)7-8-14(12)23-15/h4-5,7-9,13H,6H2,1-3H3,(H,18,19)(H,20,21)/b5-4+.
What are the key properties of (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).