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

C26H31NO2S — CID 66612283

IUPAC[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate
SMILESCCC(C)C(C)C(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C26H31NO2S/c1-6-16(3)17(4)26(28)29-24-18(5)27-25-23(20-9-7-8-10-21(20)30-25)22(24)19-13-11-15(2)12-14-19/h11-14,16-17H,6-10H2,1-5H3
InChIKeyORDJKSSBWNXIRG-UHFFFAOYSA-N
MW421.61 g/mol
LogP7.05
Rot. Bonds5

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

[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate (PubChem CID 66612283) has the molecular formula C26H31NO2S and a molecular weight of 421.61 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-dimethylpentanoate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate
PubChem CID66612283
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate
SMILESCCC(C)C(C)C(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C26H31NO2S/c1-6-16(3)17(4)26(28)29-24-18(5)27-25-23(20-9-7-8-10-21(20)30-25)22(24)19-13-11-15(2)12-14-19/h11-14,16-17H,6-10H2,1-5H3
InChIKeyORDJKSSBWNXIRG-UHFFFAOYSA-N
XLogP7.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 57.05
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-dimethylpentanoate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate (CID 66612283) is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate.
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-dimethylpentanoate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate is CCC(C)C(C)C(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3.
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-dimethylpentanoate?
The InChIKey is ORDJKSSBWNXIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-6-16(3)17(4)26(28)29-24-18(5)27-25-23(20-9-7-8-10-21(20)30-25)22(24)19-13-11-15(2)12-14-19/h11-14,16-17H,6-10H2,1-5H3.
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-dimethylpentanoate?
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate has a molecular weight of 421.61 g/mol, XLogP of 7.05, 5 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-dimethylpentanoate is sourced from PubChem (CID 66612283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).