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

C16H20N4O3S — CID 137335098

IUPAC2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCc1nc(N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)c2ccsc2n1
InChIInChI=1S/C16H20N4O3S/c1-10-17-15(13-2-3-24-16(13)18-10)20-5-11-4-19(7-14(21)22)12(6-20)9-23-8-11/h2-3,11-12H,4-9H2,1H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyXDOXWPBGCCOOCR-NEPJUHHUSA-N
MW348.43 g/mol
LogP1.22
Rot. Bonds3

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

2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (PubChem CID 137335098) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
PubChem CID137335098
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCc1nc(N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)c2ccsc2n1
InChIInChI=1S/C16H20N4O3S/c1-10-17-15(13-2-3-24-16(13)18-10)20-5-11-4-19(7-14(21)22)12(6-20)9-23-8-11/h2-3,11-12H,4-9H2,1H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyXDOXWPBGCCOOCR-NEPJUHHUSA-N
XLogP1.22
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid with MolForge

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Related Compounds

2-[(1S,5R)-7-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 137340972
(1S,5R)-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 165425162
(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134401
(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72871408
methyl 2-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 72839733
4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
CID 2238996
2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135108417
(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133117039
2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135093926
2-methyl-4-(4-thiomorpholin-4-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 72928054
2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 156555239
2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135117333

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (CID 137335098) is 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is Cc1nc(N2C[C@@H]3COC[C@H](C2)N(CC(=O)O)C3)c2ccsc2n1.
What is the InChIKey of 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The InChIKey is XDOXWPBGCCOOCR-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-17-15(13-2-3-24-16(13)18-10)20-5-11-4-19(7-14(21)22)12(6-20)9-23-8-11/h2-3,11-12H,4-9H2,1H3,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid has a molecular weight of 348.43 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is sourced from PubChem (CID 137335098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).