7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one

C24H18N2O2S — CID 162646678

IUPAC7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one
SMILESCOc1ccc(Nc2cc(-c3cccs3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIInChI=1S/C24H18N2O2S/c1-28-17-10-8-16(9-11-17)25-21-14-15(22-7-4-12-29-22)13-19-18-5-2-3-6-20(18)26-24(27)23(19)21/h2-14,25H,1H3,(H,26,27)
InChIKeyJCAULMHEVXFBGL-UHFFFAOYSA-N
MW398.49 g/mol
LogP6.16
Rot. Bonds4

About 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one

7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one (PubChem CID 162646678) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one.

Molecular Properties

Compound Name7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one
PubChem CID162646678
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one
SMILESCOc1ccc(Nc2cc(-c3cccs3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIInChI=1S/C24H18N2O2S/c1-28-17-10-8-16(9-11-17)25-21-14-15(22-7-4-12-29-22)13-19-18-5-2-3-6-20(18)26-24(27)23(19)21/h2-14,25H,1H3,(H,26,27)
InChIKeyJCAULMHEVXFBGL-UHFFFAOYSA-N
XLogP6.16
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-dioxo-2-benzo[de]isoquinolinyl)propyl]-N-(4-methoxyphenyl)-2-thiophenecarboxamide
CID 4986490
N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549247
N-(4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549348
2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549488
(3S,4S)-N-(4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92362223
(3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 155552008
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1093489
2-{[(4-methoxyphenyl)acetyl]amino}-N-(naphthalen-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4640943
N-(4-methoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369921
N-ethyl-N-(4-methoxyphenyl)-8-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 16189383
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-N-(2-thienylmethyl)benzamide
CID 53326431
(3S,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 155512703

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one?
The IUPAC name of 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one (CID 162646678) is 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one.
What is the SMILES notation for 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one?
The canonical SMILES for 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one is COc1ccc(Nc2cc(-c3cccs3)cc3c2c(=O)[nH]c2ccccc23)cc1.
What is the InChIKey of 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one?
The InChIKey is JCAULMHEVXFBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c1-28-17-10-8-16(9-11-17)25-21-14-15(22-7-4-12-29-22)13-19-18-5-2-3-6-20(18)26-24(27)23(19)21/h2-14,25H,1H3,(H,26,27).
What are the key properties of 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one?
7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one has a molecular weight of 398.49 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyanilino)-9-thiophen-2-yl-5H-phenanthridin-6-one is sourced from PubChem (CID 162646678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).