4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine

C19H11N3S — CID 168746995

IUPAC4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cnc2c(-c3ncnc4c3sc3ccccc34)cccc2c1
InChIInChI=1S/C19H11N3S/c1-2-9-15-13(7-1)17-19(23-15)18(22-11-21-17)14-8-3-5-12-6-4-10-20-16(12)14/h1-11H
InChIKeyANVLOAYPEHPUNA-UHFFFAOYSA-N
MW313.38 g/mol
LogP5.06
Rot. Bonds1

About 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine

4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 168746995) has the molecular formula C19H11N3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID168746995
Molecular FormulaC19H11N3S
Molecular Weight313.38 g/mol
Exact Mass313.07
IUPAC Name4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cnc2c(-c3ncnc4c3sc3ccccc34)cccc2c1
InChIInChI=1S/C19H11N3S/c1-2-9-15-13(7-1)17-19(23-15)18(22-11-21-17)14-8-3-5-12-6-4-10-20-16(12)14/h1-11H
InChIKeyANVLOAYPEHPUNA-UHFFFAOYSA-N
XLogP5.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789153
5-methyl-4-quinolin-8-ylthieno[2,3-d]pyrimidine
CID 39733185
2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788879
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245262
8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline
CID 134529399
4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
CID 137294981
14-phenyl-11-quinolin-8-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513263
[1]benzothiolo[3,2-b]pyridine
CID 174218515
4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 821835
4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153028480
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245268

Frequently Asked Questions

What is the IUPAC name of 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 168746995) is 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine is c1cnc2c(-c3ncnc4c3sc3ccccc34)cccc2c1.
What is the InChIKey of 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ANVLOAYPEHPUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S/c1-2-9-15-13(7-1)17-19(23-15)18(22-11-21-17)14-8-3-5-12-6-4-10-20-16(12)14/h1-11H.
What are the key properties of 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine?
4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 313.38 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 168746995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).