3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one

C21H15NO3S — CID 135600301

IUPAC3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one
SMILESCOc1cccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2cccs2)c1
InChIInChI=1S/C21H15NO3S/c1-25-14-7-4-6-13(12-14)22-19(17-10-5-11-26-17)18-20(23)15-8-2-3-9-16(15)21(18)24/h2-12,23H,1H3/b22-19+
InChIKeyUUGYCJIRMWBNMR-ZBJSNUHESA-N
MW361.42 g/mol
LogP5.04
Rot. Bonds4

About 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one

3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one (PubChem CID 135600301) has the molecular formula C21H15NO3S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one
PubChem CID135600301
Molecular FormulaC21H15NO3S
Molecular Weight361.42 g/mol
Exact Mass361.08
IUPAC Name3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one
SMILESCOc1cccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2cccs2)c1
InChIInChI=1S/C21H15NO3S/c1-25-14-7-4-6-13(12-14)22-19(17-10-5-11-26-17)18-20(23)15-8-2-3-9-16(15)21(18)24/h2-12,23H,1H3/b22-19+
InChIKeyUUGYCJIRMWBNMR-ZBJSNUHESA-N
XLogP5.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one (CID 135600301) is 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one is COc1cccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2cccs2)c1.
What is the InChIKey of 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one?
The InChIKey is UUGYCJIRMWBNMR-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H15NO3S/c1-25-14-7-4-6-13(12-14)22-19(17-10-5-11-26-17)18-20(23)15-8-2-3-9-16(15)21(18)24/h2-12,23H,1H3/b22-19+.
What are the key properties of 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one?
3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one has a molecular weight of 361.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-(3-methoxyphenyl)-C-thiophen-2-ylcarbonimidoyl]inden-1-one is sourced from PubChem (CID 135600301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).