(4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide

C21H24N2O2S — CID 97063829

IUPAC(4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCc1ccc(SCCC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)cc1C
InChIInChI=1S/C21H24N2O2S/c1-14-7-8-16(13-15(14)2)26-12-10-20(24)23-11-9-18(21(22)25)17-5-3-4-6-19(17)23/h3-8,13,18H,9-12H2,1-2H3,(H2,22,25)/t18-/m1/s1
InChIKeyORXSTFYIHKEROM-GOSISDBHSA-N
MW368.50 g/mol
LogP3.79
Rot. Bonds5

About (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide

(4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 97063829) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID97063829
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCc1ccc(SCCC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)cc1C
InChIInChI=1S/C21H24N2O2S/c1-14-7-8-16(13-15(14)2)26-12-10-20(24)23-11-9-18(21(22)25)17-5-3-4-6-19(17)23/h3-8,13,18H,9-12H2,1-2H3,(H2,22,25)/t18-/m1/s1
InChIKeyORXSTFYIHKEROM-GOSISDBHSA-N
XLogP3.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 71106683
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087
1-[3-(2,4-dimethylphenyl)propanoyl]-2,3-dihydroindole-3-carboxamide
CID 75371606
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80562954
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide (CID 97063829) is (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide is Cc1ccc(SCCC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)cc1C.
What is the InChIKey of (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is ORXSTFYIHKEROM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-7-8-16(13-15(14)2)26-12-10-20(24)23-11-9-18(21(22)25)17-5-3-4-6-19(17)23/h3-8,13,18H,9-12H2,1-2H3,(H2,22,25)/t18-/m1/s1.
What are the key properties of (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
(4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 97063829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).