N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide

C23H18N2O2S — CID 139051317

IUPACN-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide
SMILESCOc1ccc(-c2c(NC(=O)c3ccccc3)[nH]c3ccccc3c2=S)cc1
InChIInChI=1S/C23H18N2O2S/c1-27-17-13-11-15(12-14-17)20-21(28)18-9-5-6-10-19(18)24-22(20)25-23(26)16-7-3-2-4-8-16/h2-14H,1H3,(H2,24,25,26,28)
InChIKeyMHIWXSQQGHNAAY-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.83
Rot. Bonds4

About N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide

N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide (PubChem CID 139051317) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide
PubChem CID139051317
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC NameN-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide
SMILESCOc1ccc(-c2c(NC(=O)c3ccccc3)[nH]c3ccccc3c2=S)cc1
InChIInChI=1S/C23H18N2O2S/c1-27-17-13-11-15(12-14-17)20-21(28)18-9-5-6-10-19(18)24-22(20)25-23(26)16-7-3-2-4-8-16/h2-14H,1H3,(H2,24,25,26,28)
InChIKeyMHIWXSQQGHNAAY-UHFFFAOYSA-N
XLogP5.83
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide?
The IUPAC name of N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide (CID 139051317) is N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide is COc1ccc(-c2c(NC(=O)c3ccccc3)[nH]c3ccccc3c2=S)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide?
The InChIKey is MHIWXSQQGHNAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-27-17-13-11-15(12-14-17)20-21(28)18-9-5-6-10-19(18)24-22(20)25-23(26)16-7-3-2-4-8-16/h2-14H,1H3,(H2,24,25,26,28).
What are the key properties of N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide?
N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide has a molecular weight of 386.48 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)-4-sulfanylidene-1H-quinolin-2-yl]benzamide is sourced from PubChem (CID 139051317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).