2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine

C16H10Cl2N2S — CID 139555802

IUPAC2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(C2C=CC=CC2)c2sc3c(Cl)cccc3c2n1
InChIInChI=1S/C16H10Cl2N2S/c17-11-8-4-7-10-13-15(21-14(10)11)12(19-16(18)20-13)9-5-2-1-3-6-9/h1-5,7-9H,6H2
InChIKeyQYEPARJXFLHWNF-UHFFFAOYSA-N
MW333.24 g/mol
LogP5.75
Rot. Bonds1

About 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine

2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 139555802) has the molecular formula C16H10Cl2N2S and a molecular weight of 333.24 g/mol. Its IUPAC name is 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID139555802
Molecular FormulaC16H10Cl2N2S
Molecular Weight333.24 g/mol
Exact Mass331.99
IUPAC Name2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(C2C=CC=CC2)c2sc3c(Cl)cccc3c2n1
InChIInChI=1S/C16H10Cl2N2S/c17-11-8-4-7-10-13-15(21-14(10)11)12(19-16(18)20-13)9-5-2-1-3-6-9/h1-5,7-9H,6H2
InChIKeyQYEPARJXFLHWNF-UHFFFAOYSA-N
XLogP5.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.24
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 139555802) is 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(C2C=CC=CC2)c2sc3c(Cl)cccc3c2n1.
What is the InChIKey of 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QYEPARJXFLHWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2S/c17-11-8-4-7-10-13-15(21-14(10)11)12(19-16(18)20-13)9-5-2-1-3-6-9/h1-5,7-9H,6H2.
What are the key properties of 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 333.24 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 139555802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).