6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C23H23N2S+ — CID 140920848

IUPAC6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1ccccc1-c1c2sc3c(C4CCCC4)cccc3c2nc[n+]1C
InChIInChI=1S/C23H23N2S/c1-15-8-3-6-11-17(15)21-23-20(24-14-25(21)2)19-13-7-12-18(22(19)26-23)16-9-4-5-10-16/h3,6-8,11-14,16H,4-5,9-10H2,1-2H3/q+1
InChIKeyPPIDQJJTOXZYOS-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.91
Rot. Bonds2

About 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 140920848) has the molecular formula C23H23N2S+ and a molecular weight of 359.52 g/mol. Its IUPAC name is 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
PubChem CID140920848
Molecular FormulaC23H23N2S+
Molecular Weight359.52 g/mol
Exact Mass359.16
IUPAC Name6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1ccccc1-c1c2sc3c(C4CCCC4)cccc3c2nc[n+]1C
InChIInChI=1S/C23H23N2S/c1-15-8-3-6-11-17(15)21-23-20(24-14-25(21)2)19-13-7-12-18(22(19)26-23)16-9-4-5-10-16/h3,6-8,11-14,16H,4-5,9-10H2,1-2H3/q+1
InChIKeyPPIDQJJTOXZYOS-UHFFFAOYSA-N
XLogP5.91
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 123656345
5-(6-cyclohexyldibenzothiophen-4-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830125
3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920866
3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881300
5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
CID 140881322
4-(4-cyclopentyl-1-methylnaphthalen-2-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3-methylthieno[3,2-d]pyrimidin-3-ium
CID 166054921
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
16-cyclopentyl-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732513
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494
4-cyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466956
3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920884

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The IUPAC name of 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 140920848) is 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1ccccc1-c1c2sc3c(C4CCCC4)cccc3c2nc[n+]1C.
What is the InChIKey of 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The InChIKey is PPIDQJJTOXZYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2S/c1-15-8-3-6-11-17(15)21-23-20(24-14-25(21)2)19-13-7-12-18(22(19)26-23)16-9-4-5-10-16/h3,6-8,11-14,16H,4-5,9-10H2,1-2H3/q+1.
What are the key properties of 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 359.52 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 140920848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).