N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide

C17H13NO3S — CID 798170

IUPACN-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
SMILESCOc1ccc(N(C=O)/C=C2\Sc3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3S/c1-21-13-8-6-12(7-9-13)18(11-19)10-16-17(20)14-4-2-3-5-15(14)22-16/h2-11H,1H3/b16-10-
InChIKeyJKUGQXOSVGWFFB-YBEGLDIGSA-N
MW311.36 g/mol
LogP3.49
Rot. Bonds4

About N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide

N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide (PubChem CID 798170) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
PubChem CID798170
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC NameN-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
SMILESCOc1ccc(N(C=O)/C=C2\Sc3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3S/c1-21-13-8-6-12(7-9-13)18(11-19)10-16-17(20)14-4-2-3-5-15(14)22-16/h2-11H,1H3/b16-10-
InChIKeyJKUGQXOSVGWFFB-YBEGLDIGSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide (CID 798170) is N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide is COc1ccc(N(C=O)/C=C2\Sc3ccccc3C2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The InChIKey is JKUGQXOSVGWFFB-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-13-8-6-12(7-9-13)18(11-19)10-16-17(20)14-4-2-3-5-15(14)22-16/h2-11H,1H3/b16-10-.
What are the key properties of N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide has a molecular weight of 311.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide is sourced from PubChem (CID 798170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).