1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium

C20H15N2OS+ — CID 140827664

IUPAC1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium
SMILESCc1ccc2c(oc3c4ccccc4sc23)c1-c1ccnc[n+]1C
InChIInChI=1S/C20H15N2OS/c1-12-7-8-14-18(17(12)15-9-10-21-11-22(15)2)23-19-13-5-3-4-6-16(13)24-20(14)19/h3-11H,1-2H3/q+1
InChIKeyNLFASCWSTRSUOV-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.00
Rot. Bonds1

About 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium

1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium (PubChem CID 140827664) has the molecular formula C20H15N2OS+ and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium
PubChem CID140827664
Molecular FormulaC20H15N2OS+
Molecular Weight331.42 g/mol
Exact Mass331.09
IUPAC Name1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium
SMILESCc1ccc2c(oc3c4ccccc4sc23)c1-c1ccnc[n+]1C
InChIInChI=1S/C20H15N2OS/c1-12-7-8-14-18(17(12)15-9-10-21-11-22(15)2)23-19-13-5-3-4-6-16(13)24-20(14)19/h3-11H,1-2H3/q+1
InChIKeyNLFASCWSTRSUOV-UHFFFAOYSA-N
XLogP5.00
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 164849686
1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
CID 167357635
7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 155610219
6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
CID 164849742
1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium
CID 123266366
1-methyl-6-(3-methyldibenzothiophen-2-yl)pyrimidin-1-ium
CID 140721516
trimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-3-yl]silane
CID 167365003
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
11-oxa-3-thiapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 102133672
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464743
2-(2-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridine
CID 170112879

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium?
The IUPAC name of 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium (CID 140827664) is 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium?
The canonical SMILES for 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium is Cc1ccc2c(oc3c4ccccc4sc23)c1-c1ccnc[n+]1C.
What is the InChIKey of 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium?
The InChIKey is NLFASCWSTRSUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2OS/c1-12-7-8-14-18(17(12)15-9-10-21-11-22(15)2)23-19-13-5-3-4-6-16(13)24-20(14)19/h3-11H,1-2H3/q+1.
What are the key properties of 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium?
1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium has a molecular weight of 331.42 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium is sourced from PubChem (CID 140827664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).