9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine

C16H10ClN3S — CID 134098564

IUPAC9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine
SMILESClc1ccc2c(c1)-c1nc(-c3ccncc3)ncc1CS2
InChIInChI=1S/C16H10ClN3S/c17-12-1-2-14-13(7-12)15-11(9-21-14)8-19-16(20-15)10-3-5-18-6-4-10/h1-8H,9H2
InChIKeyBANNVPJZTJDUEP-UHFFFAOYSA-N
MW311.80 g/mol
LogP4.46
Rot. Bonds1

About 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine

9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine (PubChem CID 134098564) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine.

Molecular Properties

Compound Name9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine
PubChem CID134098564
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC Name9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine
SMILESClc1ccc2c(c1)-c1nc(-c3ccncc3)ncc1CS2
InChIInChI=1S/C16H10ClN3S/c17-12-1-2-14-13(7-12)15-11(9-21-14)8-19-16(20-15)10-3-5-18-6-4-10/h1-8H,9H2
InChIKeyBANNVPJZTJDUEP-UHFFFAOYSA-N
XLogP4.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine?
The IUPAC name of 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine (CID 134098564) is 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine.
What is the SMILES notation for 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine?
The canonical SMILES for 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine is Clc1ccc2c(c1)-c1nc(-c3ccncc3)ncc1CS2.
What is the InChIKey of 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine?
The InChIKey is BANNVPJZTJDUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c17-12-1-2-14-13(7-12)15-11(9-21-14)8-19-16(20-15)10-3-5-18-6-4-10/h1-8H,9H2.
What are the key properties of 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine?
9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine has a molecular weight of 311.80 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-pyridin-4-yl-5H-thiochromeno[4,3-d]pyrimidine is sourced from PubChem (CID 134098564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).