2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

C22H23FN4O3S2 — CID 3420051

IUPAC2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3
InChIInChI=1S/C22H23FN4O3S2/c1-12(2)24-21(30)25-17(28)11-31-22-26-19-18(13-7-3-6-10-16(13)32-19)20(29)27(22)15-9-5-4-8-14(15)23/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H2,24,25,28,30)
InChIKeyZFNTUPGPUPPLNV-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.79
Rot. Bonds5

About 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 3420051) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID3420051
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC Name2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3
InChIInChI=1S/C22H23FN4O3S2/c1-12(2)24-21(30)25-17(28)11-31-22-26-19-18(13-7-3-6-10-16(13)32-19)20(29)27(22)15-9-5-4-8-14(15)23/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H2,24,25,28,30)
InChIKeyZFNTUPGPUPPLNV-UHFFFAOYSA-N
XLogP3.79
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide with MolForge

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Related Compounds

N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide
CID 16570268
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817776
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2602157
N-cyclopentyl-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2644727
2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2645216
3-(2-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2458529
3-(2-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3416537
methyl 4-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 4014384
3-(2-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7167597
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
N-(4-cyanophenyl)-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4029461
3-(2-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112774883

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (CID 3420051) is 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3.
What is the InChIKey of 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is ZFNTUPGPUPPLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c1-12(2)24-21(30)25-17(28)11-31-22-26-19-18(13-7-3-6-10-16(13)32-19)20(29)27(22)15-9-5-4-8-14(15)23/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H2,24,25,28,30).
What are the key properties of 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 474.58 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 3420051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).