4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane

C48H51ClN6O2S2 — CID 143687447

IUPAC4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane
SMILESCC.CC1CCCCC1.Cc1nccc(-n2ccc3c(S(=O)(=O)Cc4ccccc4)cccc32)n1.Clc1ccnc(-n2ccc3c(SCc4ccccc4)cccc32)n1
InChIInChI=1S/C20H17N3O2S.C19H14ClN3S.C7H14.C2H6/c1-15-21-12-10-20(22-15)23-13-11-17-18(23)8-5-9-19(17)26(24,25)14-16-6-3-2-4-7-16;20-18-9-11-21-19(22-18)23-12-10-15-16(23)7-4-8-17(15)24-13-14-5-2-1-3-6-14;1-7-5-3-2-4-6-7;1-2/h2-13H,14H2,1H3;1-12H,13H2;7H,2-6H2,1H3;1-2H3
InChIKeyWIAPUOBYRJDQFA-UHFFFAOYSA-N
MW843.56 g/mol
LogP12.68
Rot. Bonds8

About 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane

4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane (PubChem CID 143687447) has the molecular formula C48H51ClN6O2S2 and a molecular weight of 843.56 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane
PubChem CID143687447
Molecular FormulaC48H51ClN6O2S2
Molecular Weight843.56 g/mol
Exact Mass842.32
IUPAC Name4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane
SMILESCC.CC1CCCCC1.Cc1nccc(-n2ccc3c(S(=O)(=O)Cc4ccccc4)cccc32)n1.Clc1ccnc(-n2ccc3c(SCc4ccccc4)cccc32)n1
InChIInChI=1S/C20H17N3O2S.C19H14ClN3S.C7H14.C2H6/c1-15-21-12-10-20(22-15)23-13-11-17-18(23)8-5-9-19(17)26(24,25)14-16-6-3-2-4-7-16;20-18-9-11-21-19(22-18)23-12-10-15-16(23)7-4-8-17(15)24-13-14-5-2-1-3-6-14;1-7-5-3-2-4-6-7;1-2/h2-13H,14H2,1H3;1-12H,13H2;7H,2-6H2,1H3;1-2H3
InChIKeyWIAPUOBYRJDQFA-UHFFFAOYSA-N
XLogP12.68
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.56
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
CID 149349359
Chlorobenzene;3,6-ditert-butyl-9-[5-[2-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-5-yl]sulfonylpyrimidin-2-yl]carbazole
CID 168346067
4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)-1H-indole
CID 59743501
4-Methylsulfonyl-1-(2-butylsulfonyl-pyrimidin-4-yl)-1H-indole
CID 69308626
2-Cyclohexa-2,4-dien-1-yl-5-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-ylpyrimidin-2-yl)phenyl]-9-phenyl-6-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole
CID 89609415
5-[4-(3-Carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 90270381
5-(2,6-Diphenylpyrimidin-4-yl)-2,9-diphenyl-6-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole
CID 117684244
5-[4-[(15Z,17Z)-14-methylidene-20-thia-9-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,15,17-octaen-9-yl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 117742104
9-(2-Phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole
CID 135264964
3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole
CID 135264968
1-[5-(4-Chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole
CID 141471995
1-[5-(4-Chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole
CID 141472001

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane?
The IUPAC name of 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane (CID 143687447) is 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane.
What is the SMILES notation for 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane?
The canonical SMILES for 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane is CC.CC1CCCCC1.Cc1nccc(-n2ccc3c(S(=O)(=O)Cc4ccccc4)cccc32)n1.Clc1ccnc(-n2ccc3c(SCc4ccccc4)cccc32)n1.
What is the InChIKey of 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane?
The InChIKey is WIAPUOBYRJDQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S.C19H14ClN3S.C7H14.C2H6/c1-15-21-12-10-20(22-15)23-13-11-17-18(23)8-5-9-19(17)26(24,25)14-16-6-3-2-4-7-16;20-18-9-11-21-19(22-18)23-12-10-15-16(23)7-4-8-17(15)24-13-14-5-2-1-3-6-14;1-7-5-3-2-4-6-7;1-2/h2-13H,14H2,1H3;1-12H,13H2;7H,2-6H2,1H3;1-2H3.
What are the key properties of 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane?
4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane has a molecular weight of 843.56 g/mol, XLogP of 12.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane is sourced from PubChem (CID 143687447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).