N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide

C21H23FN4O2S2 — CID 42000688

IUPACN-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H23FN4O2S2/c1-21(2,3)25-16(27)9-26(4)17(28)11-30-20-18-15(10-29-19(18)23-12-24-20)13-5-7-14(22)8-6-13/h5-8,10,12H,9,11H2,1-4H3,(H,25,27)
InChIKeyLKKUGVJQGANTTA-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.96
Rot. Bonds6

About N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide

N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide (PubChem CID 42000688) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide
PubChem CID42000688
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC NameN-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H23FN4O2S2/c1-21(2,3)25-16(27)9-26(4)17(28)11-30-20-18-15(10-29-19(18)23-12-24-20)13-5-7-14(22)8-6-13/h5-8,10,12H,9,11H2,1-4H3,(H,25,27)
InChIKeyLKKUGVJQGANTTA-UHFFFAOYSA-N
XLogP3.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide (CID 42000688) is N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide is CN(CC(=O)NC(C)(C)C)C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide?
The InChIKey is LKKUGVJQGANTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-21(2,3)25-16(27)9-26(4)17(28)11-30-20-18-15(10-29-19(18)23-12-24-20)13-5-7-14(22)8-6-13/h5-8,10,12H,9,11H2,1-4H3,(H,25,27).
What are the key properties of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide?
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide has a molecular weight of 446.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]-methylamino]acetamide is sourced from PubChem (CID 42000688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).