2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one

C23H20N2O5S2 — CID 31569976

IUPAC2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2nc(SC[C@@H](O)COCc2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C23H20N2O5S2/c26-17(12-28-11-15-6-7-19-20(10-15)30-14-29-19)13-32-23-24-21-18(8-9-31-21)22(27)25(23)16-4-2-1-3-5-16/h1-10,17,26H,11-14H2/t17-/m0/s1
InChIKeyILRVFJPWITVVCA-KRWDZBQOSA-N
MW468.56 g/mol
LogP3.85
Rot. Bonds8

About 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 31569976) has the molecular formula C23H20N2O5S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID31569976
Molecular FormulaC23H20N2O5S2
Molecular Weight468.56 g/mol
Exact Mass468.08
IUPAC Name2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2nc(SC[C@@H](O)COCc2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C23H20N2O5S2/c26-17(12-28-11-15-6-7-19-20(10-15)30-14-29-19)13-32-23-24-21-18(8-9-31-21)22(27)25(23)16-4-2-1-3-5-16/h1-10,17,26H,11-14H2/t17-/m0/s1
InChIKeyILRVFJPWITVVCA-KRWDZBQOSA-N
XLogP3.85
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 31572165
10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 17471413
1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 42896378
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8945326
2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 36524382
2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8902196
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 31564851
2-methylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8001799
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one
CID 112796175
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
CID 122175178
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736270

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 31569976) is 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2nc(SC[C@@H](O)COCc2ccc3c(c2)OCO3)n1-c1ccccc1.
What is the InChIKey of 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ILRVFJPWITVVCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20N2O5S2/c26-17(12-28-11-15-6-7-19-20(10-15)30-14-29-19)13-32-23-24-21-18(8-9-31-21)22(27)25(23)16-4-2-1-3-5-16/h1-10,17,26H,11-14H2/t17-/m0/s1.
What are the key properties of 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 468.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31569976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).