2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C22H15ClN2S — CID 142290432

IUPAC2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cccc(-c3ccccc3)c2)c2sc3c(c2n1)CCC=C3
InChIInChI=1S/C22H15ClN2S/c23-22-24-19(21-20(25-22)17-11-4-5-12-18(17)26-21)16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-3,5-10,12-13H,4,11H2
InChIKeyRINILDOGXLAHPP-UHFFFAOYSA-N
MW374.90 g/mol
LogP6.64
Rot. Bonds2

About 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142290432) has the molecular formula C22H15ClN2S and a molecular weight of 374.90 g/mol. Its IUPAC name is 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142290432
Molecular FormulaC22H15ClN2S
Molecular Weight374.90 g/mol
Exact Mass374.06
IUPAC Name2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cccc(-c3ccccc3)c2)c2sc3c(c2n1)CCC=C3
InChIInChI=1S/C22H15ClN2S/c23-22-24-19(21-20(25-22)17-11-4-5-12-18(17)26-21)16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-3,5-10,12-13H,4,11H2
InChIKeyRINILDOGXLAHPP-UHFFFAOYSA-N
XLogP6.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.90
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491036
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155403715
2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170529260
2-chloro-4-phenyl-7,8-dihydroquinazoline
CID 142568227
6-(6-fluoranthen-2-ylnaphthalen-2-yl)-1,2-dihydrodibenzothiophene
CID 166954900
2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 156553559
2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 170045377
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
2,6-dichloro-4,8-diphenylpyrimido[5,4-d]pyrimidine
CID 88869157
2-chloro-4-[3-(7,8-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 174310954

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 142290432) is 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2cccc(-c3ccccc3)c2)c2sc3c(c2n1)CCC=C3.
What is the InChIKey of 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RINILDOGXLAHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2S/c23-22-24-19(21-20(25-22)17-11-4-5-12-18(17)26-21)16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-3,5-10,12-13H,4,11H2.
What are the key properties of 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 374.90 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142290432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).