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

C25H28N4S — CID 160592959

IUPAC2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCCCC(C1=NN=NC1)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C25H28N4S/c1-4-7-18(20-14-26-29-28-20)22-16(3)27-25-24(19-8-5-6-9-21(19)30-25)23(22)17-12-10-15(2)11-13-17/h10-13,18H,4-9,14H2,1-3H3
InChIKeyRDGNKNSWBVKMPO-UHFFFAOYSA-N
MW416.59 g/mol
LogP7.16
Rot. Bonds5

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

2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 160592959) has the molecular formula C25H28N4S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
PubChem CID160592959
Molecular FormulaC25H28N4S
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCCCC(C1=NN=NC1)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C25H28N4S/c1-4-7-18(20-14-26-29-28-20)22-16(3)27-25-24(19-8-5-6-9-21(19)30-25)23(22)17-12-10-15(2)11-13-17/h10-13,18H,4-9,14H2,1-3H3
InChIKeyRDGNKNSWBVKMPO-UHFFFAOYSA-N
XLogP7.16
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768
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-[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
2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid
CID 66597277
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-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate
CID 140577623
(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 2457875
2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide
CID 86662963
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 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) is 2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is CCCC(C1=NN=NC1)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is RDGNKNSWBVKMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4S/c1-4-7-18(20-14-26-29-28-20)22-16(3)27-25-24(19-8-5-6-9-21(19)30-25)23(22)17-12-10-15(2)11-13-17/h10-13,18H,4-9,14H2,1-3H3.
What are the key properties of 2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 416.59 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 160592959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).