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

C19H11N3S — CID 168746769

IUPAC2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2nc(-c3ncc4sc5ccccc5c4n3)ccc2c1
InChIInChI=1S/C19H11N3S/c1-3-7-14-12(5-1)9-10-15(21-14)19-20-11-17-18(22-19)13-6-2-4-8-16(13)23-17/h1-11H
InChIKeySIAQRAGCPACFSI-UHFFFAOYSA-N
MW313.38 g/mol
LogP5.06
Rot. Bonds1

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

2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 168746769) has the molecular formula C19H11N3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID168746769
Molecular FormulaC19H11N3S
Molecular Weight313.38 g/mol
Exact Mass313.07
IUPAC Name2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2nc(-c3ncc4sc5ccccc5c4n3)ccc2c1
InChIInChI=1S/C19H11N3S/c1-3-7-14-12(5-1)9-10-15(21-14)19-20-11-17-18(22-19)13-6-2-4-8-16(13)23-17/h1-11H
InChIKeySIAQRAGCPACFSI-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-iodo-[1]benzothiolo[3,2-d]pyrimidine
CID 135291643
2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232483
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 69206815
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 122471214
5-quinolin-2-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168746572
2-(4-chloropyrimidin-2-yl)quinoline
CID 63222790
2-quinolin-2-ylthieno[3,2-b]pyridine
CID 171365776
4-quinolin-2-yl-1,3-benzothiazole
CID 54266473
2-phenyl-9-quinazolin-2-yl-1,10-phenanthroline
CID 171732276
2-quinazolin-2-ylquinolin-8-ol
CID 136672132
9-phenyl-13-quinolin-2-yl-24-thia-9,12,14,15-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 137491188

Frequently Asked Questions

What is the IUPAC name of 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 168746769) is 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2nc(-c3ncc4sc5ccccc5c4n3)ccc2c1.
What is the InChIKey of 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SIAQRAGCPACFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S/c1-3-7-14-12(5-1)9-10-15(21-14)19-20-11-17-18(22-19)13-6-2-4-8-16(13)23-17/h1-11H.
What are the key properties of 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-quinolin-2-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 2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 168746769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).