2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C22H17ClFN3O2S2 — CID 15988372

IUPAC2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C22H17ClFN3O2S2/c23-17-4-2-1-3-15(17)12-27-21(29)20-18(9-10-30-20)26-22(27)31-13-19(28)25-11-14-5-7-16(24)8-6-14/h1-10H,11-13H2,(H,25,28)
InChIKeyPZTUGKDISDAKNI-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.71
Rot. Bonds7

About 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 15988372) has the molecular formula C22H17ClFN3O2S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID15988372
Molecular FormulaC22H17ClFN3O2S2
Molecular Weight473.98 g/mol
Exact Mass473.04
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C22H17ClFN3O2S2/c23-17-4-2-1-3-15(17)12-27-21(29)20-18(9-10-30-20)26-22(27)31-13-19(28)25-11-14-5-7-16(24)8-6-14/h1-10H,11-13H2,(H,25,28)
InChIKeyPZTUGKDISDAKNI-UHFFFAOYSA-N
XLogP4.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 15988372) is 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCc1ccc(F)cc1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is PZTUGKDISDAKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S2/c23-17-4-2-1-3-15(17)12-27-21(29)20-18(9-10-30-20)26-22(27)31-13-19(28)25-11-14-5-7-16(24)8-6-14/h1-10H,11-13H2,(H,25,28).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 473.98 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 15988372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).