7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one

C20H20N4O3S — CID 127028795

IUPAC7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)C(=O)OC(CCCSc1nnnn1-c1ccccc1)C2
InChIInChI=1S/C20H20N4O3S/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/h2-4,6-7,9-10,13,17H,5,8,11-12H2,1H3
InChIKeyWNGZWKJSZXRJAN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.32
Rot. Bonds7

About 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one

7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one (PubChem CID 127028795) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one
PubChem CID127028795
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)C(=O)OC(CCCSc1nnnn1-c1ccccc1)C2
InChIInChI=1S/C20H20N4O3S/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/h2-4,6-7,9-10,13,17H,5,8,11-12H2,1H3
InChIKeyWNGZWKJSZXRJAN-UHFFFAOYSA-N
XLogP3.32
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.32
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]-3,4-dihydroisochromen-1-one?
The IUPAC name of 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one (CID 127028795) is 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one is COc1ccc2c(c1)C(=O)OC(CCCSc1nnnn1-c1ccccc1)C2.
What is the InChIKey of 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one?
The InChIKey is WNGZWKJSZXRJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/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/h2-4,6-7,9-10,13,17H,5,8,11-12H2,1H3.
What are the key properties of 7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one?
7-methoxy-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3,4-dihydroisochromen-1-one has a molecular weight of 396.47 g/mol, XLogP of 3.32, 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]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 127028795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).