2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C19H18ClN3O2S2 — CID 1281723

IUPAC2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NC[C@@H]1CCCO1
InChIInChI=1S/C19H18ClN3O2S2/c20-13-5-3-12(4-6-13)15-9-26-18-17(15)19(23-11-22-18)27-10-16(24)21-8-14-2-1-7-25-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,21,24)/t14-/m0/s1
InChIKeyLLRUXIARGIHCQI-AWEZNQCLSA-N
MW419.96 g/mol
LogP4.40
Rot. Bonds6

About 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 1281723) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID1281723
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NC[C@@H]1CCCO1
InChIInChI=1S/C19H18ClN3O2S2/c20-13-5-3-12(4-6-13)15-9-26-18-17(15)19(23-11-22-18)27-10-16(24)21-8-14-2-1-7-25-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,21,24)/t14-/m0/s1
InChIKeyLLRUXIARGIHCQI-AWEZNQCLSA-N
XLogP4.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2791477
2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3565261
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23410664
3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
CID 3682432
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9115935
2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94201113
2-[[2-(4-chlorophenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51439694
2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51467200
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
5-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
CID 9211901

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 1281723) is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is LLRUXIARGIHCQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c20-13-5-3-12(4-6-13)15-9-26-18-17(15)19(23-11-22-18)27-10-16(24)21-8-14-2-1-7-25-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,21,24)/t14-/m0/s1.
What are the key properties of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 419.96 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1281723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).