4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine

C11H14N4S — CID 2758029

IUPAC4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
SMILESc1nc(N2CCCNCC2)c2ccsc2n1
InChIInChI=1S/C11H14N4S/c1-3-12-4-6-15(5-1)10-9-2-7-16-11(9)14-8-13-10/h2,7-8,12H,1,3-6H2
InChIKeyBYVSVRKWGWNXLL-UHFFFAOYSA-N
MW234.33 g/mol
LogP1.49
Rot. Bonds1

About 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine

4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 2758029) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
PubChem CID2758029
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
SMILESc1nc(N2CCCNCC2)c2ccsc2n1
InChIInChI=1S/C11H14N4S/c1-3-12-4-6-15(5-1)10-9-2-7-16-11(9)14-8-13-10/h2,7-8,12H,1,3-6H2
InChIKeyBYVSVRKWGWNXLL-UHFFFAOYSA-N
XLogP1.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine (CID 2758029) is 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine is c1nc(N2CCCNCC2)c2ccsc2n1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is BYVSVRKWGWNXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-3-12-4-6-15(5-1)10-9-2-7-16-11(9)14-8-13-10/h2,7-8,12H,1,3-6H2.
What are the key properties of 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 234.33 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2758029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).