(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

C16H11FN4OS — CID 177375598

IUPAC(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1cccc(F)c1
InChIInChI=1S/C16H11FN4OS/c17-11-5-3-6-12(9-11)21-16(18-19-20-21)23-14-8-10-4-1-2-7-13(10)15(14)22/h1-7,9,14H,8H2/t14-/m0/s1
InChIKeyAXWPJSFTOOXUAP-AWEZNQCLSA-N
MW326.36 g/mol
LogP2.70
Rot. Bonds3

About (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (PubChem CID 177375598) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
PubChem CID177375598
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1cccc(F)c1
InChIInChI=1S/C16H11FN4OS/c17-11-5-3-6-12(9-11)21-16(18-19-20-21)23-14-8-10-4-1-2-7-13(10)15(14)22/h1-7,9,14H,8H2/t14-/m0/s1
InChIKeyAXWPJSFTOOXUAP-AWEZNQCLSA-N
XLogP2.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (CID 177375598) is (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is O=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1cccc(F)c1.
What is the InChIKey of (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is AXWPJSFTOOXUAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-11-5-3-6-12(9-11)21-16(18-19-20-21)23-14-8-10-4-1-2-7-13(10)15(14)22/h1-7,9,14H,8H2/t14-/m0/s1.
What are the key properties of (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 326.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 177375598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).