2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H20N2OS — CID 124906795

IUPAC2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c([C@H]3CCCC(C)(C)C3)nc2s1
InChIInChI=1S/C15H20N2OS/c1-9-7-11-13(18)16-12(17-14(11)19-9)10-5-4-6-15(2,3)8-10/h7,10H,4-6,8H2,1-3H3,(H,16,17,18)/t10-/m0/s1
InChIKeyTVBCIVFXRBZRPT-JTQLQIEISA-N
MW276.40 g/mol
LogP3.98
Rot. Bonds1

About 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 124906795) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID124906795
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c([C@H]3CCCC(C)(C)C3)nc2s1
InChIInChI=1S/C15H20N2OS/c1-9-7-11-13(18)16-12(17-14(11)19-9)10-5-4-6-15(2,3)8-10/h7,10H,4-6,8H2,1-3H3,(H,16,17,18)/t10-/m0/s1
InChIKeyTVBCIVFXRBZRPT-JTQLQIEISA-N
XLogP3.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 124906795) is 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c([C@H]3CCCC(C)(C)C3)nc2s1.
What is the InChIKey of 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is TVBCIVFXRBZRPT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N2OS/c1-9-7-11-13(18)16-12(17-14(11)19-9)10-5-4-6-15(2,3)8-10/h7,10H,4-6,8H2,1-3H3,(H,16,17,18)/t10-/m0/s1.
What are the key properties of 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 276.40 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,3-dimethylcyclohexyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 124906795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).