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

C14H16N4O2S — CID 135112256

IUPAC(1S,5R)-9-methyl-7-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(c1ncnc3ccsc13)C2
InChIInChI=1S/C14H16N4O2S/c1-17-10-5-18(4-9(14(17)19)6-20-7-10)13-12-11(2-3-21-12)15-8-16-13/h2-3,8-10H,4-7H2,1H3/t9-,10+/m1/s1
InChIKeyNHKWWZCWMOYXAG-ZJUUUORDSA-N
MW304.38 g/mol
LogP0.98
Rot. Bonds1

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

(1S,5R)-9-methyl-7-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135112256) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-thieno[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-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135112256
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name(1S,5R)-9-methyl-7-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(c1ncnc3ccsc13)C2
InChIInChI=1S/C14H16N4O2S/c1-17-10-5-18(4-9(14(17)19)6-20-7-10)13-12-11(2-3-21-12)15-8-16-13/h2-3,8-10H,4-7H2,1H3/t9-,10+/m1/s1
InChIKeyNHKWWZCWMOYXAG-ZJUUUORDSA-N
XLogP0.98
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(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
(1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912657
2,6-dimethyl-4-thieno[3,2-d]pyrimidin-4-ylmorpholine
CID 2807675
4-(3,5-dimethylpiperazin-1-yl)thieno[3,2-d]pyrimidine
CID 55091235
1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-amine;dihydrochloride
CID 146077996
1-[1-(1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-yl)pyrazol-4-yl]pyrrolidin-2-one
CID 126945353
(1S,5R)-9-methyl-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135109463
2-methyl-8-thieno[3,2-d]pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one
CID 136536885
2-[(1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929081
4-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)azetidin-1-yl]thieno[3,2-d]pyrimidine
CID 163358074
(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135088028
4-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine
CID 95329742

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-thieno[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-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135112256) is (1S,5R)-9-methyl-7-thieno[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-thieno[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-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(c1ncnc3ccsc13)C2.
What is the InChIKey of (1S,5R)-9-methyl-7-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is NHKWWZCWMOYXAG-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-17-10-5-18(4-9(14(17)19)6-20-7-10)13-12-11(2-3-21-12)15-8-16-13/h2-3,8-10H,4-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-9-methyl-7-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 304.38 g/mol, XLogP of 0.98, 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-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135112256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).