3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

C22H15FN2O4S2 — CID 5095802

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C22H15FN2O4S2/c23-15-4-2-14(3-5-15)17(26)11-31-22-24-16-7-8-30-20(16)21(27)25(22)10-13-1-6-18-19(9-13)29-12-28-18/h1-9H,10-12H2
InChIKeyTVBYEPXUYGZGNY-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.35
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 5095802) has the molecular formula C22H15FN2O4S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID5095802
Molecular FormulaC22H15FN2O4S2
Molecular Weight454.50 g/mol
Exact Mass454.05
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C22H15FN2O4S2/c23-15-4-2-14(3-5-15)17(26)11-31-22-24-16-7-8-30-20(16)21(27)25(22)10-13-1-6-18-19(9-13)29-12-28-18/h1-9H,10-12H2
InChIKeyTVBYEPXUYGZGNY-UHFFFAOYSA-N
XLogP4.35
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 4987017
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4693203
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one
CID 4080739
2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53335521
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 46921424
6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
CID 22589887

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one (CID 5095802) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is TVBYEPXUYGZGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O4S2/c23-15-4-2-14(3-5-15)17(26)11-31-22-24-16-7-8-30-20(16)21(27)25(22)10-13-1-6-18-19(9-13)29-12-28-18/h1-9H,10-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 454.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5095802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).