(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C21H23N5OS — CID 8827702

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23N5OS/c1-14-10-15(2)12-19(11-14)26-21(22-23-24-26)28-16(3)20(27)25-9-8-17-6-4-5-7-18(17)13-25/h4-7,10-12,16H,8-9,13H2,1-3H3/t16-/m0/s1
InChIKeyLMVLPJMLHFFLNF-INIZCTEOSA-N
MW393.52 g/mol
LogP3.34
Rot. Bonds4

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 8827702) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID8827702
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23N5OS/c1-14-10-15(2)12-19(11-14)26-21(22-23-24-26)28-16(3)20(27)25-9-8-17-6-4-5-7-18(17)13-25/h4-7,10-12,16H,8-9,13H2,1-3H3/t16-/m0/s1
InChIKeyLMVLPJMLHFFLNF-INIZCTEOSA-N
XLogP3.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8858909
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8797894
(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8827755
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 18776114
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78763123
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8828742
(2S)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
CID 126437423
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 8827702) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is Cc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is LMVLPJMLHFFLNF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-10-15(2)12-19(11-14)26-21(22-23-24-26)28-16(3)20(27)25-9-8-17-6-4-5-7-18(17)13-25/h4-7,10-12,16H,8-9,13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 393.52 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 8827702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).