2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H23N3O3S — CID 136822029

IUPAC2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN(C[C@H]2CCCO2)C[C@@H]2CCCO2)nc2ccsc12
InChIInChI=1S/C17H23N3O3S/c21-17-16-14(5-8-24-16)18-15(19-17)11-20(9-12-3-1-6-22-12)10-13-4-2-7-23-13/h5,8,12-13H,1-4,6-7,9-11H2,(H,18,19,21)/t12-,13+
InChIKeyXDERTIQOVUVBGV-BETUJISGSA-N
MW349.46 g/mol
LogP2.14
Rot. Bonds6

About 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136822029) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136822029
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN(C[C@H]2CCCO2)C[C@@H]2CCCO2)nc2ccsc12
InChIInChI=1S/C17H23N3O3S/c21-17-16-14(5-8-24-16)18-15(19-17)11-20(9-12-3-1-6-22-12)10-13-4-2-7-23-13/h5,8,12-13H,1-4,6-7,9-11H2,(H,18,19,21)/t12-,13+
InChIKeyXDERTIQOVUVBGV-BETUJISGSA-N
XLogP2.14
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136768010
2-[[ethyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135808114
2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135941862
2-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784962
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309517
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
2-[[oxolan-2-ylmethyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]-3H-quinazolin-4-one
CID 135928644
(2R)-N-[3-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 135925798
2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137154605
2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 30264144
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135549112
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136822029) is 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN(C[C@H]2CCCO2)C[C@@H]2CCCO2)nc2ccsc12.
What is the InChIKey of 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XDERTIQOVUVBGV-BETUJISGSA-N. The full InChI is InChI=1S/C17H23N3O3S/c21-17-16-14(5-8-24-16)18-15(19-17)11-20(9-12-3-1-6-22-12)10-13-4-2-7-23-13/h5,8,12-13H,1-4,6-7,9-11H2,(H,18,19,21)/t12-,13+.
What are the key properties of 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 349.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-oxolan-2-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136822029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).