(3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone

C18H16N2O4S — CID 1220436

IUPAC(3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
SMILESCOc1cccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)c1
InChIInChI=1S/C18H16N2O4S/c1-22-12-5-3-4-11(8-12)17(21)20-14-10-16-15(23-6-7-24-16)9-13(14)19-18(20)25-2/h3-5,8-10H,6-7H2,1-2H3
InChIKeyATRAECLZDFXPKG-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.23
Rot. Bonds3

About (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone

(3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone (PubChem CID 1220436) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
PubChem CID1220436
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
SMILESCOc1cccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)c1
InChIInChI=1S/C18H16N2O4S/c1-22-12-5-3-4-11(8-12)17(21)20-14-10-16-15(23-6-7-24-16)9-13(14)19-18(20)25-2/h3-5,8-10H,6-7H2,1-2H3
InChIKeyATRAECLZDFXPKG-UHFFFAOYSA-N
XLogP3.23
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone?
The IUPAC name of (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone (CID 1220436) is (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone.
What is the SMILES notation for (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone?
The canonical SMILES for (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone is COc1cccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)c1.
What is the InChIKey of (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone?
The InChIKey is ATRAECLZDFXPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-22-12-5-3-4-11(8-12)17(21)20-14-10-16-15(23-6-7-24-16)9-13(14)19-18(20)25-2/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone?
(3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone has a molecular weight of 356.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone is sourced from PubChem (CID 1220436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).