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

C13H17N3S — CID 2238996

IUPAC4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCCCCC2)c2ccsc2n1
InChIInChI=1S/C13H17N3S/c1-10-14-12(11-6-9-17-13(11)15-10)16-7-4-2-3-5-8-16/h6,9H,2-5,7-8H2,1H3
InChIKeyBXPITMKEQBCITI-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.38
Rot. Bonds1

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

4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine (PubChem CID 2238996) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
PubChem CID2238996
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCCCCC2)c2ccsc2n1
InChIInChI=1S/C13H17N3S/c1-10-14-12(11-6-9-17-13(11)15-10)16-7-4-2-3-5-8-16/h6,9H,2-5,7-8H2,1H3
InChIKeyBXPITMKEQBCITI-UHFFFAOYSA-N
XLogP3.38
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.38
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)-2-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine (CID 2238996) is 4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine is Cc1nc(N2CCCCCC2)c2ccsc2n1.
What is the InChIKey of 4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine?
The InChIKey is BXPITMKEQBCITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-14-12(11-6-9-17-13(11)15-10)16-7-4-2-3-5-8-16/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine?
4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine has a molecular weight of 247.37 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2238996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).