4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide

C33H28N4O2S2 — CID 170100153

IUPAC4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide
SMILESCC1(C)CCN(Sn2c(-c3cccc(-c4ccc(C(=O)N=O)cc4)c3)c(-c3ccsc3C#N)c3ccccc32)CC1
InChIInChI=1S/C33H28N4O2S2/c1-33(2)15-17-36(18-16-33)41-37-28-9-4-3-8-26(28)30(27-14-19-40-29(27)21-34)31(37)25-7-5-6-24(20-25)22-10-12-23(13-11-22)32(38)35-39/h3-14,19-20H,15-18H2,1-2H3
InChIKeyMMJURNLQGFVZRK-UHFFFAOYSA-N
MW576.75 g/mol
LogP9.02
Rot. Bonds6

About 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide

4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide (PubChem CID 170100153) has the molecular formula C33H28N4O2S2 and a molecular weight of 576.75 g/mol. Its IUPAC name is 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide.

Molecular Properties

Compound Name4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide
PubChem CID170100153
Molecular FormulaC33H28N4O2S2
Molecular Weight576.75 g/mol
Exact Mass576.17
IUPAC Name4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide
SMILESCC1(C)CCN(Sn2c(-c3cccc(-c4ccc(C(=O)N=O)cc4)c3)c(-c3ccsc3C#N)c3ccccc32)CC1
InChIInChI=1S/C33H28N4O2S2/c1-33(2)15-17-36(18-16-33)41-37-28-9-4-3-8-26(28)30(27-14-19-40-29(27)21-34)31(37)25-7-5-6-24(20-25)22-10-12-23(13-11-22)32(38)35-39/h3-14,19-20H,15-18H2,1-2H3
InChIKeyMMJURNLQGFVZRK-UHFFFAOYSA-N
XLogP9.02
TPSA78.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid
CID 170099837
1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane
CID 153381162
2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid
CID 170100411
methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate
CID 170101088
5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide
CID 170101864
1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide
CID 170102764
3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid
CID 156685745
2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile
CID 170102331
methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate
CID 149307572
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
CID 138690738
3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525922

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide?
The IUPAC name of 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide (CID 170100153) is 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide.
What is the SMILES notation for 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide?
The canonical SMILES for 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide is CC1(C)CCN(Sn2c(-c3cccc(-c4ccc(C(=O)N=O)cc4)c3)c(-c3ccsc3C#N)c3ccccc32)CC1.
What is the InChIKey of 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide?
The InChIKey is MMJURNLQGFVZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2S2/c1-33(2)15-17-36(18-16-33)41-37-28-9-4-3-8-26(28)30(27-14-19-40-29(27)21-34)31(37)25-7-5-6-24(20-25)22-10-12-23(13-11-22)32(38)35-39/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide?
4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide has a molecular weight of 576.75 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-cyanothiophen-3-yl)-1-(4,4-dimethylpiperidin-1-yl)sulfanylindol-2-yl]phenyl]-N-oxobenzamide is sourced from PubChem (CID 170100153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).