7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline

C20H19NO3S — CID 1171995

IUPAC7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
SMILESCOc1cccc(CSc2nc3cc4c(cc3cc2C)OCCO4)c1
InChIInChI=1S/C20H19NO3S/c1-13-8-15-10-18-19(24-7-6-23-18)11-17(15)21-20(13)25-12-14-4-3-5-16(9-14)22-2/h3-5,8-11H,6-7,12H2,1-2H3
InChIKeyFWEJVDUIANLORI-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.62
Rot. Bonds4

About 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline

7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline (PubChem CID 1171995) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
PubChem CID1171995
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
SMILESCOc1cccc(CSc2nc3cc4c(cc3cc2C)OCCO4)c1
InChIInChI=1S/C20H19NO3S/c1-13-8-15-10-18-19(24-7-6-23-18)11-17(15)21-20(13)25-12-14-4-3-5-16(9-14)22-2/h3-5,8-11H,6-7,12H2,1-2H3
InChIKeyFWEJVDUIANLORI-UHFFFAOYSA-N
XLogP4.62
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3438863
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CID 649622
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CID 650077
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CID 655508
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CID 656128
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CID 855567
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CID 859502
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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline?
The IUPAC name of 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline (CID 1171995) is 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline.
What is the SMILES notation for 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline?
The canonical SMILES for 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline is COc1cccc(CSc2nc3cc4c(cc3cc2C)OCCO4)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline?
The InChIKey is FWEJVDUIANLORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-13-8-15-10-18-19(24-7-6-23-18)11-17(15)21-20(13)25-12-14-4-3-5-16(9-14)22-2/h3-5,8-11H,6-7,12H2,1-2H3.
What are the key properties of 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline?
7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline has a molecular weight of 353.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methylsulfanyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline is sourced from PubChem (CID 1171995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).