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

C22H17ClFN3O2S2 — CID 4129879

IUPACN-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)NCc1ccccc1Cl
InChIInChI=1S/C22H17ClFN3O2S2/c23-16-7-3-1-5-14(16)11-25-19(28)13-31-22-26-18-9-10-30-20(18)21(29)27(22)12-15-6-2-4-8-17(15)24/h1-10H,11-13H2,(H,25,28)
InChIKeyVHOZPKHDRRYTET-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.71
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 4129879) has the molecular formula C22H17ClFN3O2S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID4129879
Molecular FormulaC22H17ClFN3O2S2
Molecular Weight473.98 g/mol
Exact Mass473.04
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)NCc1ccccc1Cl
InChIInChI=1S/C22H17ClFN3O2S2/c23-16-7-3-1-5-14(16)11-25-19(28)13-31-22-26-18-9-10-30-20(18)21(29)27(22)12-15-6-2-4-8-17(15)24/h1-10H,11-13H2,(H,25,28)
InChIKeyVHOZPKHDRRYTET-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 N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 4129879) is N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is VHOZPKHDRRYTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S2/c23-16-7-3-1-5-14(16)11-25-19(28)13-31-22-26-18-9-10-30-20(18)21(29)27(22)12-15-6-2-4-8-17(15)24/h1-10H,11-13H2,(H,25,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide 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 N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4129879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).