3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline

C18H19NS — CID 4890487

IUPAC3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline
SMILESCc1nc2c(c3c1sc1ccccc13)CCC(C)(C)C2
InChIInChI=1S/C18H19NS/c1-11-17-16(13-6-4-5-7-15(13)20-17)12-8-9-18(2,3)10-14(12)19-11/h4-7H,8-10H2,1-3H3
InChIKeyFRCCJMMIHGACMP-UHFFFAOYSA-N
MW281.42 g/mol
LogP5.27
Rot. Bonds

About 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline

3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline (PubChem CID 4890487) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline
PubChem CID4890487
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline
SMILESCc1nc2c(c3c1sc1ccccc13)CCC(C)(C)C2
InChIInChI=1S/C18H19NS/c1-11-17-16(13-6-4-5-7-15(13)20-17)12-8-9-18(2,3)10-14(12)19-11/h4-7H,8-10H2,1-3H3
InChIKeyFRCCJMMIHGACMP-UHFFFAOYSA-N
XLogP5.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline (CID 4890487) is 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline is Cc1nc2c(c3c1sc1ccccc13)CCC(C)(C)C2.
What is the InChIKey of 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is FRCCJMMIHGACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-11-17-16(13-6-4-5-7-15(13)20-17)12-8-9-18(2,3)10-14(12)19-11/h4-7H,8-10H2,1-3H3.
What are the key properties of 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline?
3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 281.42 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-2,4-dihydro-1H-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 4890487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).