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

C22H15ClN2S — CID 146491036

IUPAC2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)c2sc3c(c2n1)CCC=C3
InChIInChI=1S/C22H15ClN2S/c23-22-24-19(21-20(25-22)17-8-4-5-9-18(17)26-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,5-7,9-13H,4,8H2
InChIKeyIRRJBQVGPNXUJC-UHFFFAOYSA-N
MW374.90 g/mol
LogP6.64
Rot. Bonds2

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

2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146491036) has the molecular formula C22H15ClN2S and a molecular weight of 374.90 g/mol. Its IUPAC name is 2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146491036
Molecular FormulaC22H15ClN2S
Molecular Weight374.90 g/mol
Exact Mass374.06
IUPAC Name2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)c2sc3c(c2n1)CCC=C3
InChIInChI=1S/C22H15ClN2S/c23-22-24-19(21-20(25-22)17-8-4-5-9-18(17)26-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,5-7,9-13H,4,8H2
InChIKeyIRRJBQVGPNXUJC-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-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 142290432
2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155403715
2-chloro-4-phenyl-7,8-dihydroquinazoline
CID 142568227
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
2,6-dichloro-4,8-diphenylpyrimido[5,4-d]pyrimidine
CID 88869157
2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163542028
3-(4-methylphenyl)-2-phenyl-6,7-dihydro-[1]benzothiolo[2,3-b]pyrazine
CID 134549906
2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170529260
6-(6-fluoranthen-2-ylnaphthalen-2-yl)-1,2-dihydrodibenzothiophene
CID 166954900
2-chloro-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 22476006
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 146491036) is 2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2ccc(-c3ccccc3)cc2)c2sc3c(c2n1)CCC=C3.
What is the InChIKey of 2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IRRJBQVGPNXUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2S/c23-22-24-19(21-20(25-22)17-8-4-5-9-18(17)26-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,5-7,9-13H,4,8H2.
What are the key properties of 2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-(4-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-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146491036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).