(2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one

C17H22N2OS — CID 146366568

IUPAC(2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one
SMILESCC(S)N[C@@H](Cc1ccc2ccccc2n1)C(=O)C(C)C
InChIInChI=1S/C17H22N2OS/c1-11(2)17(20)16(18-12(3)21)10-14-9-8-13-6-4-5-7-15(13)19-14/h4-9,11-12,16,18,21H,10H2,1-3H3/t12?,16-/m0/s1
InChIKeyNVPSNWIGORBVIF-INSVYWFGSA-N
MW302.44 g/mol
LogP3.24
Rot. Bonds6

About (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one

(2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one (PubChem CID 146366568) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one
PubChem CID146366568
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one
SMILESCC(S)N[C@@H](Cc1ccc2ccccc2n1)C(=O)C(C)C
InChIInChI=1S/C17H22N2OS/c1-11(2)17(20)16(18-12(3)21)10-14-9-8-13-6-4-5-7-15(13)19-14/h4-9,11-12,16,18,21H,10H2,1-3H3/t12?,16-/m0/s1
InChIKeyNVPSNWIGORBVIF-INSVYWFGSA-N
XLogP3.24
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 11304963
CID 11304963
CID 11316712
CID 11316712
CID 11352229
CID 11352229
CID 11385572
CID 11385572
CID 11752376
CID 11752376
CID 23645223
CID 23645223
CID 1504523
CID 1504523
CID 824113
CID 824113
CID 10620836
CID 10620836
CID 16065392
CID 16065392
CID 49865985
CID 49865985
CID 850148
CID 850148

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one?
The IUPAC name of (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one (CID 146366568) is (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one.
What is the SMILES notation for (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one?
The canonical SMILES for (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one is CC(S)N[C@@H](Cc1ccc2ccccc2n1)C(=O)C(C)C.
What is the InChIKey of (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one?
The InChIKey is NVPSNWIGORBVIF-INSVYWFGSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11(2)17(20)16(18-12(3)21)10-14-9-8-13-6-4-5-7-15(13)19-14/h4-9,11-12,16,18,21H,10H2,1-3H3/t12?,16-/m0/s1.
What are the key properties of (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one?
(2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one has a molecular weight of 302.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-quinolin-2-yl-2-(1-sulfanylethylamino)pentan-3-one is sourced from PubChem (CID 146366568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).