7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one

C20H18N4O3S — CID 127028467

IUPAC7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one
SMILESCOc1ccc2cc(CCCSc3nnnn3-c3ccccc3)oc(=O)c2c1
InChIInChI=1S/C20H18N4O3S/c1-26-16-10-9-14-12-17(27-19(25)18(14)13-16)8-5-11-28-20-21-22-23-24(20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3
InChIKeyLUQKYXFOQUQUSE-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.50
Rot. Bonds7

About 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one

7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one (PubChem CID 127028467) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one.

Molecular Properties

Compound Name7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one
PubChem CID127028467
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one
SMILESCOc1ccc2cc(CCCSc3nnnn3-c3ccccc3)oc(=O)c2c1
InChIInChI=1S/C20H18N4O3S/c1-26-16-10-9-14-12-17(27-19(25)18(14)13-16)8-5-11-28-20-21-22-23-24(20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3
InChIKeyLUQKYXFOQUQUSE-UHFFFAOYSA-N
XLogP3.50
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one?
The IUPAC name of 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one (CID 127028467) is 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one.
What is the SMILES notation for 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one?
The canonical SMILES for 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one is COc1ccc2cc(CCCSc3nnnn3-c3ccccc3)oc(=O)c2c1.
What is the InChIKey of 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one?
The InChIKey is LUQKYXFOQUQUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-26-16-10-9-14-12-17(27-19(25)18(14)13-16)8-5-11-28-20-21-22-23-24(20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3.
What are the key properties of 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one?
7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one has a molecular weight of 394.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]isochromen-1-one is sourced from PubChem (CID 127028467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).