6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile

C28H25N3OS — CID 23833114

IUPAC6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile
SMILESCc1ccc(-c2ccc(C#N)c(SCCC(=O)n3c4c(c5ccccc53)CCCC4)n2)cc1
InChIInChI=1S/C28H25N3OS/c1-19-10-12-20(13-11-19)24-15-14-21(18-29)28(30-24)33-17-16-27(32)31-25-8-4-2-6-22(25)23-7-3-5-9-26(23)31/h2,4,6,8,10-15H,3,5,7,9,16-17H2,1H3
InChIKeyPEJXAMTYLVPNOI-UHFFFAOYSA-N
MW451.60 g/mol
LogP6.58
Rot. Bonds5

About 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile

6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile (PubChem CID 23833114) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile
PubChem CID23833114
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC Name6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile
SMILESCc1ccc(-c2ccc(C#N)c(SCCC(=O)n3c4c(c5ccccc53)CCCC4)n2)cc1
InChIInChI=1S/C28H25N3OS/c1-19-10-12-20(13-11-19)24-15-14-21(18-29)28(30-24)33-17-16-27(32)31-25-8-4-2-6-22(25)23-7-3-5-9-26(23)31/h2,4,6,8,10-15H,3,5,7,9,16-17H2,1H3
InChIKeyPEJXAMTYLVPNOI-UHFFFAOYSA-N
XLogP6.58
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile with MolForge

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Related Compounds

6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile
CID 23831325
4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 23861524
3-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one
CID 23861541
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059695
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23861496
methyl 2-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23945378
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23917303
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 23917274
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23889380
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46265776
6-phenyl-2-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonitrile
CID 973730
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile (CID 23833114) is 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile is Cc1ccc(-c2ccc(C#N)c(SCCC(=O)n3c4c(c5ccccc53)CCCC4)n2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is PEJXAMTYLVPNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-19-10-12-20(13-11-19)24-15-14-21(18-29)28(30-24)33-17-16-27(32)31-25-8-4-2-6-22(25)23-7-3-5-9-26(23)31/h2,4,6,8,10-15H,3,5,7,9,16-17H2,1H3.
What are the key properties of 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile?
6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 451.60 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 23833114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).