[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate

C25H29NO2S — CID 66603464

IUPAC[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate
SMILESCc1ccc(-c2c(OC(=O)C(C)C(C)C)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C25H29NO2S/c1-14(2)16(4)25(27)28-23-17(5)26-24-22(19-8-6-7-9-20(19)29-24)21(23)18-12-10-15(3)11-13-18/h10-14,16H,6-9H2,1-5H3
InChIKeyZAIGTVSMKKNHRQ-UHFFFAOYSA-N
MW407.58 g/mol
LogP6.66
Rot. Bonds4

About [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate

[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate (PubChem CID 66603464) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate
PubChem CID66603464
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate
SMILESCc1ccc(-c2c(OC(=O)C(C)C(C)C)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C25H29NO2S/c1-14(2)16(4)25(27)28-23-17(5)26-24-22(19-8-6-7-9-20(19)29-24)21(23)18-12-10-15(3)11-13-18/h10-14,16H,6-9H2,1-5H3
InChIKeyZAIGTVSMKKNHRQ-UHFFFAOYSA-N
XLogP6.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate (CID 66603464) is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate is Cc1ccc(-c2c(OC(=O)C(C)C(C)C)c(C)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate?
The InChIKey is ZAIGTVSMKKNHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-14(2)16(4)25(27)28-23-17(5)26-24-22(19-8-6-7-9-20(19)29-24)21(23)18-12-10-15(3)11-13-18/h10-14,16H,6-9H2,1-5H3.
What are the key properties of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate?
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate has a molecular weight of 407.58 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate is sourced from PubChem (CID 66603464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).