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

C25H31NS — CID 151594365

IUPAC2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCCC(C)C(C)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C25H31NS/c1-6-16(3)17(4)22-18(5)26-25-24(20-9-7-8-10-21(20)27-25)23(22)19-13-11-15(2)12-14-19/h11-14,16-17H,6-10H2,1-5H3
InChIKeyQJDTZRWYZAVVGC-UHFFFAOYSA-N
MW377.60 g/mol
LogP7.61
Rot. Bonds4

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

2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 151594365) has the molecular formula C25H31NS and a molecular weight of 377.60 g/mol. Its IUPAC name is 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
PubChem CID151594365
Molecular FormulaC25H31NS
Molecular Weight377.60 g/mol
Exact Mass377.22
IUPAC Name2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCCC(C)C(C)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C25H31NS/c1-6-16(3)17(4)22-18(5)26-25-24(20-9-7-8-10-21(20)27-25)23(22)19-13-11-15(2)12-14-19/h11-14,16-17H,6-10H2,1-5H3
InChIKeyQJDTZRWYZAVVGC-UHFFFAOYSA-N
XLogP7.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768
2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 160592959
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
CID 66603347
2-[4-(4-aminophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67637288
3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
CID 67890963
(1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
CID 136999285
(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 2457875
3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
CID 67630431
2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66597323
1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 67890949

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (CID 151594365) is 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is CCC(C)C(C)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3.
What is the InChIKey of 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is QJDTZRWYZAVVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NS/c1-6-16(3)17(4)22-18(5)26-25-24(20-9-7-8-10-21(20)27-25)23(22)19-13-11-15(2)12-14-19/h11-14,16-17H,6-10H2,1-5H3.
What are the key properties of 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 377.60 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 151594365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).