2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole

C20H12ClN3S — CID 135057868

IUPAC2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole
SMILESClc1ccc2c(c1)cc(-c1cc3ccccc3s1)n2-c1ncccn1
InChIInChI=1S/C20H12ClN3S/c21-15-6-7-16-14(10-15)11-17(24(16)20-22-8-3-9-23-20)19-12-13-4-1-2-5-18(13)25-19/h1-12H
InChIKeyVEPMPHDFHLPTKK-UHFFFAOYSA-N
MW361.86 g/mol
LogP5.96
Rot. Bonds2

About 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole

2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole (PubChem CID 135057868) has the molecular formula C20H12ClN3S and a molecular weight of 361.86 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole
PubChem CID135057868
Molecular FormulaC20H12ClN3S
Molecular Weight361.86 g/mol
Exact Mass361.04
IUPAC Name2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole
SMILESClc1ccc2c(c1)cc(-c1cc3ccccc3s1)n2-c1ncccn1
InChIInChI=1S/C20H12ClN3S/c21-15-6-7-16-14(10-15)11-17(24(16)20-22-8-3-9-23-20)19-12-13-4-1-2-5-18(13)25-19/h1-12H
InChIKeyVEPMPHDFHLPTKK-UHFFFAOYSA-N
XLogP5.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.86
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-Chloro-2-thienyl)methyl]-2-phenyl-5h-imidazo[4,5-c]pyridine
CID 10064916
4-(5-(4-chlorophenyl)thiophen-2-yl)-N-(pyridin-3-ylmethyl)quinazolin-2-amine
CID 49786171
2-Benzo[b]thiophen-2-yl-5-imidazol-1-ylmethyl-pyridine
CID 70685192
3-[(3-Chlorophenyl)methyl]-7-piperazin-1-yl-2-thiophen-2-ylimidazo[4,5-b]pyridine
CID 126720370
4-(5-Chloro-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 2824220
2-(5-chlorothiophen-2-yl)-N-(2,6-dimethylphenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 15990315
4-[5-[Amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889348
5-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-2-(4-pyridinyl)-4-(2-thienyl)pyrimidine
CID 1046865
4-(5-chloro-3-methylbenzo[b]thiophen-2-yl)-N-methylpyrimidin-2-amine
CID 46889855
2-(3-Chlorophenyl)-3-(3-thiophenylmethyl)imidazo[2,1-a]isoquinoline
CID 51360027
6-Chloro-2-(3-chlorophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine
CID 51361270
5-(Benzothiophen-2-yl)-4-(5-phenyl-2-thienyl)pyrimidine
CID 118735943

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole?
The IUPAC name of 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole (CID 135057868) is 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole is Clc1ccc2c(c1)cc(-c1cc3ccccc3s1)n2-c1ncccn1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole?
The InChIKey is VEPMPHDFHLPTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3S/c21-15-6-7-16-14(10-15)11-17(24(16)20-22-8-3-9-23-20)19-12-13-4-1-2-5-18(13)25-19/h1-12H.
What are the key properties of 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole?
2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole has a molecular weight of 361.86 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-5-chloro-1-pyrimidin-2-ylindole is sourced from PubChem (CID 135057868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).