(E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid

C13H11NO3S — CID 6156965

IUPAC(E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1csc2ccccc12
InChIInChI=1S/C13H11NO3S/c15-12(5-6-13(16)17)14-7-9-8-18-11-4-2-1-3-10(9)11/h1-6,8H,7H2,(H,14,15)(H,16,17)/b6-5+
InChIKeyZMEMYPKYYAXSJG-AATRIKPKSA-N
MW261.30 g/mol
LogP2.16
Rot. Bonds4

About (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid

(E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid (PubChem CID 6156965) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid
PubChem CID6156965
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name(E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1csc2ccccc12
InChIInChI=1S/C13H11NO3S/c15-12(5-6-13(16)17)14-7-9-8-18-11-4-2-1-3-10(9)11/h1-6,8H,7H2,(H,14,15)(H,16,17)/b6-5+
InChIKeyZMEMYPKYYAXSJG-AATRIKPKSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid (CID 6156965) is (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCc1csc2ccccc12.
What is the InChIKey of (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid?
The InChIKey is ZMEMYPKYYAXSJG-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-12(5-6-13(16)17)14-7-9-8-18-11-4-2-1-3-10(9)11/h1-6,8H,7H2,(H,14,15)(H,16,17)/b6-5+.
What are the key properties of (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid?
(E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid has a molecular weight of 261.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6156965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).