8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine

C17H10Cl2N2S — CID 122193536

IUPAC8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine
SMILESClc1ccc(-c2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C17H10Cl2N2S/c18-12-3-1-10(2-4-12)17-20-8-11-9-22-15-7-13(19)5-6-14(15)16(11)21-17/h1-8H,9H2
InChIKeySLICSTQQGKZFMD-UHFFFAOYSA-N
MW345.25 g/mol
LogP5.72
Rot. Bonds1

About 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine

8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine (PubChem CID 122193536) has the molecular formula C17H10Cl2N2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine
PubChem CID122193536
Molecular FormulaC17H10Cl2N2S
Molecular Weight345.25 g/mol
Exact Mass343.99
IUPAC Name8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine
SMILESClc1ccc(-c2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C17H10Cl2N2S/c18-12-3-1-10(2-4-12)17-20-8-11-9-22-15-7-13(19)5-6-14(15)16(11)21-17/h1-8H,9H2
InChIKeySLICSTQQGKZFMD-UHFFFAOYSA-N
XLogP5.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.25
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine?
The IUPAC name of 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine (CID 122193536) is 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine.
What is the SMILES notation for 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine?
The canonical SMILES for 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine is Clc1ccc(-c2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1.
What is the InChIKey of 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine?
The InChIKey is SLICSTQQGKZFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2S/c18-12-3-1-10(2-4-12)17-20-8-11-9-22-15-7-13(19)5-6-14(15)16(11)21-17/h1-8H,9H2.
What are the key properties of 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine?
8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine has a molecular weight of 345.25 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidine is sourced from PubChem (CID 122193536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).