4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine

C18H19N3S — CID 758218

IUPAC4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(N4CCCCCC4)c23)cc1
InChIInChI=1S/C18H19N3S/c1-2-7-11-21(10-6-1)17-16-15(14-8-4-3-5-9-14)12-22-18(16)20-13-19-17/h3-5,8-9,12-13H,1-2,6-7,10-11H2
InChIKeyUQKMPBVJPVVKPR-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.74
Rot. Bonds2

About 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine

4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 758218) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID758218
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(N4CCCCCC4)c23)cc1
InChIInChI=1S/C18H19N3S/c1-2-7-11-21(10-6-1)17-16-15(14-8-4-3-5-9-14)12-22-18(16)20-13-19-17/h3-5,8-9,12-13H,1-2,6-7,10-11H2
InChIKeyUQKMPBVJPVVKPR-UHFFFAOYSA-N
XLogP4.74
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine (CID 758218) is 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine is c1ccc(-c2csc3ncnc(N4CCCCCC4)c23)cc1.
What is the InChIKey of 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is UQKMPBVJPVVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-7-11-21(10-6-1)17-16-15(14-8-4-3-5-9-14)12-22-18(16)20-13-19-17/h3-5,8-9,12-13H,1-2,6-7,10-11H2.
What are the key properties of 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 309.44 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 758218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).