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

C15H18N4O3S — CID 137340972

IUPAC2-[(1S,5R)-7-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2COC[C@@H]1CN(c1ncnc3sccc13)C2
InChIInChI=1S/C15H18N4O3S/c20-13(21)6-18-3-10-4-19(5-11(18)8-22-7-10)14-12-1-2-23-15(12)17-9-16-14/h1-2,9-11H,3-8H2,(H,20,21)/t10-,11+/m1/s1
InChIKeyLMBCCOVOIHDVBM-MNOVXSKESA-N
MW334.40 g/mol
LogP0.91
Rot. Bonds3

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

2-[(1S,5R)-7-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (PubChem CID 137340972) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(1S,5R)-7-thieno[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-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
PubChem CID137340972
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-[(1S,5R)-7-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2COC[C@@H]1CN(c1ncnc3sccc13)C2
InChIInChI=1S/C15H18N4O3S/c20-13(21)6-18-3-10-4-19(5-11(18)8-22-7-10)14-12-1-2-23-15(12)17-9-16-14/h1-2,9-11H,3-8H2,(H,20,21)/t10-,11+/m1/s1
InChIKeyLMBCCOVOIHDVBM-MNOVXSKESA-N
XLogP0.91
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-7-thieno[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-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (CID 137340972) is 2-[(1S,5R)-7-thieno[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-thieno[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-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is O=C(O)CN1C[C@H]2COC[C@@H]1CN(c1ncnc3sccc13)C2.
What is the InChIKey of 2-[(1S,5R)-7-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The InChIKey is LMBCCOVOIHDVBM-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18N4O3S/c20-13(21)6-18-3-10-4-19(5-11(18)8-22-7-10)14-12-1-2-23-15(12)17-9-16-14/h1-2,9-11H,3-8H2,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of 2-[(1S,5R)-7-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
2-[(1S,5R)-7-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 0.91, 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-thieno[2,3-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is sourced from PubChem (CID 137340972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).