(1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H20N4OS — CID 155555600

IUPAC(1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(c3ncnc4ccsc34)C2)N1CC1CC1
InChIInChI=1S/C17H20N4OS/c22-17-12-3-4-13(21(17)7-11-1-2-11)9-20(8-12)16-15-14(5-6-23-15)18-10-19-16/h5-6,10-13H,1-4,7-9H2/t12-,13+/m1/s1
InChIKeyOEDQXPMNGPPSQS-OLZOCXBDSA-N
MW328.44 g/mol
LogP2.53
Rot. Bonds3

About (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 155555600) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID155555600
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(c3ncnc4ccsc34)C2)N1CC1CC1
InChIInChI=1S/C17H20N4OS/c22-17-12-3-4-13(21(17)7-11-1-2-11)9-20(8-12)16-15-14(5-6-23-15)18-10-19-16/h5-6,10-13H,1-4,7-9H2/t12-,13+/m1/s1
InChIKeyOEDQXPMNGPPSQS-OLZOCXBDSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 155555600) is (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@@H]2CC[C@@H](CN(c3ncnc4ccsc34)C2)N1CC1CC1.
What is the InChIKey of (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is OEDQXPMNGPPSQS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20N4OS/c22-17-12-3-4-13(21(17)7-11-1-2-11)9-20(8-12)16-15-14(5-6-23-15)18-10-19-16/h5-6,10-13H,1-4,7-9H2/t12-,13+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 328.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclopropylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 155555600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).