4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine

C16H8BrClN2S — CID 122490049

IUPAC4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccccc2Br)c2sc3ccccc3c2n1
InChIInChI=1S/C16H8BrClN2S/c17-11-7-3-1-5-9(11)13-15-14(20-16(18)19-13)10-6-2-4-8-12(10)21-15/h1-8H
InChIKeyMTGXHEXJHGNQHD-UHFFFAOYSA-N
MW375.68 g/mol
LogP5.93
Rot. Bonds1

About 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine

4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 122490049) has the molecular formula C16H8BrClN2S and a molecular weight of 375.68 g/mol. Its IUPAC name is 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID122490049
Molecular FormulaC16H8BrClN2S
Molecular Weight375.68 g/mol
Exact Mass373.93
IUPAC Name4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccccc2Br)c2sc3ccccc3c2n1
InChIInChI=1S/C16H8BrClN2S/c17-11-7-3-1-5-9(11)13-15-14(20-16(18)19-13)10-6-2-4-8-12(10)21-15/h1-8H
InChIKeyMTGXHEXJHGNQHD-UHFFFAOYSA-N
XLogP5.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.68
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 118544011
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170529260
2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 126718718
(2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161432281
28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 137421877
2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163273059
2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849546
2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130210775
2-phenyl-4-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158178453
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine (CID 122490049) is 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2ccccc2Br)c2sc3ccccc3c2n1.
What is the InChIKey of 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is MTGXHEXJHGNQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClN2S/c17-11-7-3-1-5-9(11)13-15-14(20-16(18)19-13)10-6-2-4-8-12(10)21-15/h1-8H.
What are the key properties of 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine?
4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 375.68 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 122490049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).