3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone

C23H22N2OS — CID 170976861

IUPAC3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone
SMILESCN(Sc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C23H22N2OS/c1-24(20-12-3-2-4-13-20)27-21-14-7-10-19(17-21)23(26)25-16-8-11-18-9-5-6-15-22(18)25/h2-7,9-10,12-15,17H,8,11,16H2,1H3
InChIKeyBAQBLJAUWNIASI-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.42
Rot. Bonds4

About 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone

3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone (PubChem CID 170976861) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone
PubChem CID170976861
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone
SMILESCN(Sc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C23H22N2OS/c1-24(20-12-3-2-4-13-20)27-21-14-7-10-19(17-21)23(26)25-16-8-11-18-9-5-6-15-22(18)25/h2-7,9-10,12-15,17H,8,11,16H2,1H3
InChIKeyBAQBLJAUWNIASI-UHFFFAOYSA-N
XLogP5.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone (CID 170976861) is 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone is CN(Sc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccccc1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone?
The InChIKey is BAQBLJAUWNIASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-24(20-12-3-2-4-13-20)27-21-14-7-10-19(17-21)23(26)25-16-8-11-18-9-5-6-15-22(18)25/h2-7,9-10,12-15,17H,8,11,16H2,1H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone has a molecular weight of 374.51 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[3-(N-methylanilino)sulfanylphenyl]methanone is sourced from PubChem (CID 170976861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).