N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide

C17H14N2O3S — CID 135517059

IUPACN-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2sc3ccccc3c2O)cc1
InChIInChI=1S/C17H14N2O3S/c1-22-12-8-6-11(7-9-12)17(21)19-18-10-15-16(20)13-4-2-3-5-14(13)23-15/h2-10,20H,1H3,(H,19,21)/b18-10+
InChIKeyUVKYTKNSZJEOEV-VCHYOVAHSA-N
MW326.38 g/mol
LogP3.38
Rot. Bonds4

About N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide

N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide (PubChem CID 135517059) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide
PubChem CID135517059
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2sc3ccccc3c2O)cc1
InChIInChI=1S/C17H14N2O3S/c1-22-12-8-6-11(7-9-12)17(21)19-18-10-15-16(20)13-4-2-3-5-14(13)23-15/h2-10,20H,1H3,(H,19,21)/b18-10+
InChIKeyUVKYTKNSZJEOEV-VCHYOVAHSA-N
XLogP3.38
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide?
The IUPAC name of N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide (CID 135517059) is N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide?
The canonical SMILES for N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide is COc1ccc(C(=O)N/N=C/c2sc3ccccc3c2O)cc1.
What is the InChIKey of N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide?
The InChIKey is UVKYTKNSZJEOEV-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-22-12-8-6-11(7-9-12)17(21)19-18-10-15-16(20)13-4-2-3-5-14(13)23-15/h2-10,20H,1H3,(H,19,21)/b18-10+.
What are the key properties of N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide?
N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide has a molecular weight of 326.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 135517059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).