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

C23H20FN3O2S2 — CID 4135187

IUPAC2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1
InChIInChI=1S/C23H20FN3O2S2/c1-15-6-8-16(9-7-15)12-25-20(28)14-31-23-26-19-10-11-30-21(19)22(29)27(23)13-17-4-2-3-5-18(17)24/h2-11H,12-14H2,1H3,(H,25,28)
InChIKeyPKYVHFUZPCRDDR-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.36
Rot. Bonds7

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

2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 4135187) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID4135187
Molecular FormulaC23H20FN3O2S2
Molecular Weight453.56 g/mol
Exact Mass453.10
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1
InChIInChI=1S/C23H20FN3O2S2/c1-15-6-8-16(9-7-15)12-25-20(28)14-31-23-26-19-10-11-30-21(19)22(29)27(23)13-17-4-2-3-5-18(17)24/h2-11H,12-14H2,1H3,(H,25,28)
InChIKeyPKYVHFUZPCRDDR-UHFFFAOYSA-N
XLogP4.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 4135187) is 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is PKYVHFUZPCRDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c1-15-6-8-16(9-7-15)12-25-20(28)14-31-23-26-19-10-11-30-21(19)22(29)27(23)13-17-4-2-3-5-18(17)24/h2-11H,12-14H2,1H3,(H,25,28).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 453.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4135187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).