1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C18H17N5OS — CID 1250302

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C18H17N5OS/c24-17(22-12-6-8-14-7-4-5-11-16(14)22)13-25-18-19-20-21-23(18)15-9-2-1-3-10-15/h1-5,7,9-11H,6,8,12-13H2
InChIKeyPDXWXBYZLSUETN-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.73
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 1250302) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID1250302
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C18H17N5OS/c24-17(22-12-6-8-14-7-4-5-11-16(14)22)13-25-18-19-20-21-23(18)15-9-2-1-3-10-15/h1-5,7,9-11H,6,8,12-13H2
InChIKeyPDXWXBYZLSUETN-UHFFFAOYSA-N
XLogP2.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 1250302) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is PDXWXBYZLSUETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c24-17(22-12-6-8-14-7-4-5-11-16(14)22)13-25-18-19-20-21-23(18)15-9-2-1-3-10-15/h1-5,7,9-11H,6,8,12-13H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 351.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1250302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).