benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate

C23H18N2O5S2 — CID 4987017

IUPACbenzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)OCc1ccccc1
InChIInChI=1S/C23H18N2O5S2/c26-20(28-12-15-4-2-1-3-5-15)13-32-23-24-17-8-9-31-21(17)22(27)25(23)11-16-6-7-18-19(10-16)30-14-29-18/h1-10H,11-14H2
InChIKeyRSOYFIOBSGODPP-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.07
Rot. Bonds7

About benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate

benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 4987017) has the molecular formula C23H18N2O5S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID4987017
Molecular FormulaC23H18N2O5S2
Molecular Weight466.54 g/mol
Exact Mass466.07
IUPAC Namebenzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)OCc1ccccc1
InChIInChI=1S/C23H18N2O5S2/c26-20(28-12-15-4-2-1-3-5-15)13-32-23-24-17-8-9-31-21(17)22(27)25(23)11-16-6-7-18-19(10-16)30-14-29-18/h1-10H,11-14H2
InChIKeyRSOYFIOBSGODPP-UHFFFAOYSA-N
XLogP4.07
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 5095802
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4693203
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate
CID 4180712
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 5323225
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922154
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate (CID 4987017) is benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is RSOYFIOBSGODPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S2/c26-20(28-12-15-4-2-1-3-5-15)13-32-23-24-17-8-9-31-21(17)22(27)25(23)11-16-6-7-18-19(10-16)30-14-29-18/h1-10H,11-14H2.
What are the key properties of benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 466.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 4987017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).