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

C22H17ClFN3O2S2 — CID 4129870

IUPACN-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1Cl
InChIInChI=1S/C22H17ClFN3O2S2/c1-13-6-7-15(10-16(13)23)25-19(28)12-31-22-26-18-8-9-30-20(18)21(29)27(22)11-14-4-2-3-5-17(14)24/h2-10H,11-12H2,1H3,(H,25,28)
InChIKeyIDVLGKPHJAKUOU-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.34
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 4129870) has the molecular formula C22H17ClFN3O2S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID4129870
Molecular FormulaC22H17ClFN3O2S2
Molecular Weight473.98 g/mol
Exact Mass473.04
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1Cl
InChIInChI=1S/C22H17ClFN3O2S2/c1-13-6-7-15(10-16(13)23)25-19(28)12-31-22-26-18-8-9-30-20(18)21(29)27(22)11-14-4-2-3-5-17(14)24/h2-10H,11-12H2,1H3,(H,25,28)
InChIKeyIDVLGKPHJAKUOU-UHFFFAOYSA-N
XLogP5.34
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 46922124
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783
N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922074
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 3257873
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922399
N-(3,4-difluorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922341
N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922344
N-(3-fluoro-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922012
N-(2-chloro-5-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921785

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 4129870) is N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is IDVLGKPHJAKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S2/c1-13-6-7-15(10-16(13)23)25-19(28)12-31-22-26-18-8-9-30-20(18)21(29)27(22)11-14-4-2-3-5-17(14)24/h2-10H,11-12H2,1H3,(H,25,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(3-chloro-4-methylphenyl)-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 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4129870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).