2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine

C16H13ClN2S — CID 64982062

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(C3Cc4ccccc43)nc(Cl)c2c1C
InChIInChI=1S/C16H13ClN2S/c1-8-9(2)20-16-13(8)14(17)18-15(19-16)12-7-10-5-3-4-6-11(10)12/h3-6,12H,7H2,1-2H3
InChIKeyPAFSPCYJXVOBBH-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.65
Rot. Bonds1

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 64982062) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID64982062
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(C3Cc4ccccc43)nc(Cl)c2c1C
InChIInChI=1S/C16H13ClN2S/c1-8-9(2)20-16-13(8)14(17)18-15(19-16)12-7-10-5-3-4-6-11(10)12/h3-6,12H,7H2,1-2H3
InChIKeyPAFSPCYJXVOBBH-UHFFFAOYSA-N
XLogP4.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine (CID 64982062) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2nc(C3Cc4ccccc43)nc(Cl)c2c1C.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is PAFSPCYJXVOBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c1-8-9(2)20-16-13(8)14(17)18-15(19-16)12-7-10-5-3-4-6-11(10)12/h3-6,12H,7H2,1-2H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 300.81 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 64982062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).