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

C19H20FN3OS2 — CID 46623153

IUPACN-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide
SMILESCC(Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)NC(C)(C)C
InChIInChI=1S/C19H20FN3OS2/c1-11(16(24)23-19(2,3)4)26-18-15-14(9-25-17(15)21-10-22-18)12-5-7-13(20)8-6-12/h5-11H,1-4H3,(H,23,24)
InChIKeyHLCJMXXHFPTEMH-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.89
Rot. Bonds4

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

N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide (PubChem CID 46623153) has the molecular formula C19H20FN3OS2 and a molecular weight of 389.52 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide
PubChem CID46623153
Molecular FormulaC19H20FN3OS2
Molecular Weight389.52 g/mol
Exact Mass389.10
IUPAC NameN-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide
SMILESCC(Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)NC(C)(C)C
InChIInChI=1S/C19H20FN3OS2/c1-11(16(24)23-19(2,3)4)26-18-15-14(9-25-17(15)21-10-22-18)12-5-7-13(20)8-6-12/h5-11H,1-4H3,(H,23,24)
InChIKeyHLCJMXXHFPTEMH-UHFFFAOYSA-N
XLogP4.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide?
The IUPAC name of N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide (CID 46623153) is N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide?
The canonical SMILES for N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide is CC(Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide?
The InChIKey is HLCJMXXHFPTEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS2/c1-11(16(24)23-19(2,3)4)26-18-15-14(9-25-17(15)21-10-22-18)12-5-7-13(20)8-6-12/h5-11H,1-4H3,(H,23,24).
What are the key properties of N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide?
N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide has a molecular weight of 389.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 46623153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).