5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one

C13H14N4O3S — CID 42654459

IUPAC5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Sc1nnnn1C)C2
InChIInChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-11-5-7-4-9(19-2)10(20-3)6-8(7)12(11)18/h4,6,11H,5H2,1-3H3
InChIKeyQBGMDBUESVWYEM-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.13
Rot. Bonds4

About 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one

5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one (PubChem CID 42654459) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one
PubChem CID42654459
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Sc1nnnn1C)C2
InChIInChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-11-5-7-4-9(19-2)10(20-3)6-8(7)12(11)18/h4,6,11H,5H2,1-3H3
InChIKeyQBGMDBUESVWYEM-UHFFFAOYSA-N
XLogP1.13
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one (CID 42654459) is 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(Sc1nnnn1C)C2.
What is the InChIKey of 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is QBGMDBUESVWYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-11-5-7-4-9(19-2)10(20-3)6-8(7)12(11)18/h4,6,11H,5H2,1-3H3.
What are the key properties of 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 306.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-(1-methyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 42654459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).