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

C17H11Cl2N3S — CID 122193780

IUPAC8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESClc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C17H11Cl2N3S/c18-11-1-4-13(5-2-11)21-17-20-8-10-9-23-15-7-12(19)3-6-14(15)16(10)22-17/h1-8H,9H2,(H,20,21,22)
InChIKeyKRPKPDYONWEWGV-UHFFFAOYSA-N
MW360.27 g/mol
LogP5.80
Rot. Bonds2

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

8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine (PubChem CID 122193780) has the molecular formula C17H11Cl2N3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
PubChem CID122193780
Molecular FormulaC17H11Cl2N3S
Molecular Weight360.27 g/mol
Exact Mass359.01
IUPAC Name8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESClc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C17H11Cl2N3S/c18-11-1-4-13(5-2-11)21-17-20-8-10-9-23-15-7-12(19)3-6-14(15)16(10)22-17/h1-8H,9H2,(H,20,21,22)
InChIKeyKRPKPDYONWEWGV-UHFFFAOYSA-N
XLogP5.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.27
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The IUPAC name of 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine (CID 122193780) is 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine is Clc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1.
What is the InChIKey of 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The InChIKey is KRPKPDYONWEWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3S/c18-11-1-4-13(5-2-11)21-17-20-8-10-9-23-15-7-12(19)3-6-14(15)16(10)22-17/h1-8H,9H2,(H,20,21,22).
What are the key properties of 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine has a molecular weight of 360.27 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 122193780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).