(1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C15H18N4O2S — CID 135116965

IUPAC(1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1csc2c(N3C[C@@H]4COC[C@H](C3)N(C)C4=O)ncnc12
InChIInChI=1S/C15H18N4O2S/c1-9-7-22-13-12(9)16-8-17-14(13)19-3-10-5-21-6-11(4-19)18(2)15(10)20/h7-8,10-11H,3-6H2,1-2H3/t10-,11+/m1/s1
InChIKeyHYDARCJCTCRBNC-MNOVXSKESA-N
MW318.40 g/mol
LogP1.29
Rot. Bonds1

About (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135116965) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135116965
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1csc2c(N3C[C@@H]4COC[C@H](C3)N(C)C4=O)ncnc12
InChIInChI=1S/C15H18N4O2S/c1-9-7-22-13-12(9)16-8-17-14(13)19-3-10-5-21-6-11(4-19)18(2)15(10)20/h7-8,10-11H,3-6H2,1-2H3/t10-,11+/m1/s1
InChIKeyHYDARCJCTCRBNC-MNOVXSKESA-N
XLogP1.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135116965) is (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1csc2c(N3C[C@@H]4COC[C@H](C3)N(C)C4=O)ncnc12.
What is the InChIKey of (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is HYDARCJCTCRBNC-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9-7-22-13-12(9)16-8-17-14(13)19-3-10-5-21-6-11(4-19)18(2)15(10)20/h7-8,10-11H,3-6H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 318.40 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135116965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).