4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide

C21H24N2O2S — CID 69043950

IUPAC4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide
SMILESCCOc1cccc2c1SCC1C2Nc2ccc(C(N)=O)cc2C1(C)C
InChIInChI=1S/C21H24N2O2S/c1-4-25-17-7-5-6-13-18-15(11-26-19(13)17)21(2,3)14-10-12(20(22)24)8-9-16(14)23-18/h5-10,15,18,23H,4,11H2,1-3H3,(H2,22,24)
InChIKeyMJVKPMZBGXPTKY-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.35
Rot. Bonds3

About 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide

4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide (PubChem CID 69043950) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide.

Molecular Properties

Compound Name4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide
PubChem CID69043950
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide
SMILESCCOc1cccc2c1SCC1C2Nc2ccc(C(N)=O)cc2C1(C)C
InChIInChI=1S/C21H24N2O2S/c1-4-25-17-7-5-6-13-18-15(11-26-19(13)17)21(2,3)14-10-12(20(22)24)8-9-16(14)23-18/h5-10,15,18,23H,4,11H2,1-3H3,(H2,22,24)
InChIKeyMJVKPMZBGXPTKY-UHFFFAOYSA-N
XLogP4.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide?
The IUPAC name of 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide (CID 69043950) is 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide.
What is the SMILES notation for 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide?
The canonical SMILES for 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide is CCOc1cccc2c1SCC1C2Nc2ccc(C(N)=O)cc2C1(C)C.
What is the InChIKey of 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide?
The InChIKey is MJVKPMZBGXPTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-4-25-17-7-5-6-13-18-15(11-26-19(13)17)21(2,3)14-10-12(20(22)24)8-9-16(14)23-18/h5-10,15,18,23H,4,11H2,1-3H3,(H2,22,24).
What are the key properties of 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide?
4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrothiochromeno[4,3-b]quinoline-9-carboxamide is sourced from PubChem (CID 69043950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).