2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H16ClN5OS — CID 2610393

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClN5OS/c19-15-5-7-16(8-6-15)24-18(20-21-22-24)26-12-17(25)23-10-9-13-3-1-2-4-14(13)11-23/h1-8H,9-12H2
InChIKeyGDKVRVQEYQJEEM-UHFFFAOYSA-N
MW385.88 g/mol
LogP2.99
Rot. Bonds4

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2610393) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2610393
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClN5OS/c19-15-5-7-16(8-6-15)24-18(20-21-22-24)26-12-17(25)23-10-9-13-3-1-2-4-14(13)11-23/h1-8H,9-12H2
InChIKeyGDKVRVQEYQJEEM-UHFFFAOYSA-N
XLogP2.99
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2610393) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GDKVRVQEYQJEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c19-15-5-7-16(8-6-15)24-18(20-21-22-24)26-12-17(25)23-10-9-13-3-1-2-4-14(13)11-23/h1-8H,9-12H2.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 385.88 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2610393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).