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

C29H31NS — CID 152611768

IUPAC2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc(-c2c(C(C)CCc3ccccc3)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C29H31NS/c1-19-13-17-23(18-14-19)27-26(20(2)15-16-22-9-5-4-6-10-22)21(3)30-29-28(27)24-11-7-8-12-25(24)31-29/h4-6,9-10,13-14,17-18,20H,7-8,11-12,15-16H2,1-3H3
InChIKeyYZRCXVIDKOGXQY-UHFFFAOYSA-N
MW425.64 g/mol
LogP8.20
Rot. Bonds5

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

2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 152611768) has the molecular formula C29H31NS and a molecular weight of 425.64 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
PubChem CID152611768
Molecular FormulaC29H31NS
Molecular Weight425.64 g/mol
Exact Mass425.22
IUPAC Name2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc(-c2c(C(C)CCc3ccccc3)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C29H31NS/c1-19-13-17-23(18-14-19)27-26(20(2)15-16-22-9-5-4-6-10-22)21(3)30-29-28(27)24-11-7-8-12-25(24)31-29/h4-6,9-10,13-14,17-18,20H,7-8,11-12,15-16H2,1-3H3
InChIKeyYZRCXVIDKOGXQY-UHFFFAOYSA-N
XLogP8.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-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-[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-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
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
2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 8966730
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-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
CID 4792888
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
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (CID 152611768) is 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is Cc1ccc(-c2c(C(C)CCc3ccccc3)c(C)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is YZRCXVIDKOGXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NS/c1-19-13-17-23(18-14-19)27-26(20(2)15-16-22-9-5-4-6-10-22)21(3)30-29-28(27)24-11-7-8-12-25(24)31-29/h4-6,9-10,13-14,17-18,20H,7-8,11-12,15-16H2,1-3H3.
What are the key properties of 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 425.64 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 152611768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).