3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C16H18N2O3S2 — CID 36519787

IUPAC3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(C[C@H](O)COCc3cccs3)c(=O)c2c1C
InChIInChI=1S/C16H18N2O3S2/c1-10-11(2)23-15-14(10)16(20)18(9-17-15)6-12(19)7-21-8-13-4-3-5-22-13/h3-5,9,12,19H,6-8H2,1-2H3/t12-/m0/s1
InChIKeyWHMSGCGVISWIKZ-LBPRGKRZSA-N
MW350.47 g/mol
LogP2.71
Rot. Bonds6

About 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 36519787) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID36519787
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(C[C@H](O)COCc3cccs3)c(=O)c2c1C
InChIInChI=1S/C16H18N2O3S2/c1-10-11(2)23-15-14(10)16(20)18(9-17-15)6-12(19)7-21-8-13-4-3-5-22-13/h3-5,9,12,19H,6-8H2,1-2H3/t12-/m0/s1
InChIKeyWHMSGCGVISWIKZ-LBPRGKRZSA-N
XLogP2.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 71899170
3-(3-ethoxy-2-hydroxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 45240631
3-[(2R)-2,3-dihydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7232415
3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46529527
ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate
CID 82771268
3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 26009764
3-[2-hydroxy-3-(2-methylpropylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115475629
1-(2-propan-2-ylimidazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109411242
1-(2-iodoimidazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86815395
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-methyl-N-(1-thiophen-2-ylethyl)propanamide
CID 51332816
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 8938838

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 36519787) is 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(C[C@H](O)COCc3cccs3)c(=O)c2c1C.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WHMSGCGVISWIKZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-10-11(2)23-15-14(10)16(20)18(9-17-15)6-12(19)7-21-8-13-4-3-5-22-13/h3-5,9,12,19H,6-8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 350.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 36519787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).