5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one

C29H33NO3S2Si — CID 102441336

IUPAC5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one
SMILESCc1ccc(S(=O)(=O)N2CCC([Si](C)(C)c3ccccc3)=C3C(C)C(=O)C(c4cccs4)C3C2)cc1
InChIInChI=1S/C29H33NO3S2Si/c1-20-12-14-22(15-13-20)35(32,33)30-17-16-26(36(3,4)23-9-6-5-7-10-23)27-21(2)29(31)28(24(27)19-30)25-11-8-18-34-25/h5-15,18,21,24,28H,16-17,19H2,1-4H3
InChIKeyGIASFHJYFFDFOV-UHFFFAOYSA-N
MW535.81 g/mol
LogP5.52
Rot. Bonds5

About 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one

5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one (PubChem CID 102441336) has the molecular formula C29H33NO3S2Si and a molecular weight of 535.81 g/mol. Its IUPAC name is 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one.

Molecular Properties

Compound Name5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one
PubChem CID102441336
Molecular FormulaC29H33NO3S2Si
Molecular Weight535.81 g/mol
Exact Mass535.17
IUPAC Name5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one
SMILESCc1ccc(S(=O)(=O)N2CCC([Si](C)(C)c3ccccc3)=C3C(C)C(=O)C(c4cccs4)C3C2)cc1
InChIInChI=1S/C29H33NO3S2Si/c1-20-12-14-22(15-13-20)35(32,33)30-17-16-26(36(3,4)23-9-6-5-7-10-23)27-21(2)29(31)28(24(27)19-30)25-11-8-18-34-25/h5-15,18,21,24,28H,16-17,19H2,1-4H3
InChIKeyGIASFHJYFFDFOV-UHFFFAOYSA-N
XLogP5.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one with MolForge

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Related Compounds

5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one
CID 102441347
(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 138980807
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
N-methyl-1-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 26558399
(1R)-2-(4-methylphenyl)sulfonyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387284
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane
CID 59053091
(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane
CID 135053897
1-(4-methylphenyl)sulfonyl-4-thiophen-2-yl-2,3-dihydropyridin-6-one
CID 164898018

Frequently Asked Questions

What is the IUPAC name of 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one?
The IUPAC name of 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one (CID 102441336) is 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one.
What is the SMILES notation for 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one?
The canonical SMILES for 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one is Cc1ccc(S(=O)(=O)N2CCC([Si](C)(C)c3ccccc3)=C3C(C)C(=O)C(c4cccs4)C3C2)cc1.
What is the InChIKey of 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one?
The InChIKey is GIASFHJYFFDFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3S2Si/c1-20-12-14-22(15-13-20)35(32,33)30-17-16-26(36(3,4)23-9-6-5-7-10-23)27-21(2)29(31)28(24(27)19-30)25-11-8-18-34-25/h5-15,18,21,24,28H,16-17,19H2,1-4H3.
What are the key properties of 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one?
5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one has a molecular weight of 535.81 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one is sourced from PubChem (CID 102441336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).