N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride

C25H26ClN3OS2 — CID 171667993

IUPACN-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1ncnc2scc(-c3ccccc3)c12.Cl
InChIInChI=1S/C25H25N3OS2.ClH/c1-25(2,3)28(14-18-10-6-4-7-11-18)21(29)16-31-24-22-20(19-12-8-5-9-13-19)15-30-23(22)26-17-27-24;/h4-13,15,17H,14,16H2,1-3H3;1H
InChIKeyXMDZMSWVGISFHW-UHFFFAOYSA-N
MW484.09 g/mol
LogP6.70
Rot. Bonds6

About N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride

N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride (PubChem CID 171667993) has the molecular formula C25H26ClN3OS2 and a molecular weight of 484.09 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride
PubChem CID171667993
Molecular FormulaC25H26ClN3OS2
Molecular Weight484.09 g/mol
Exact Mass483.12
IUPAC NameN-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1ncnc2scc(-c3ccccc3)c12.Cl
InChIInChI=1S/C25H25N3OS2.ClH/c1-25(2,3)28(14-18-10-6-4-7-11-18)21(29)16-31-24-22-20(19-12-8-5-9-13-19)15-30-23(22)26-17-27-24;/h4-13,15,17H,14,16H2,1-3H3;1H
InChIKeyXMDZMSWVGISFHW-UHFFFAOYSA-N
XLogP6.70
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.09
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride (CID 171667993) is N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride is CC(C)(C)N(Cc1ccccc1)C(=O)CSc1ncnc2scc(-c3ccccc3)c12.Cl.
What is the InChIKey of N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride?
The InChIKey is XMDZMSWVGISFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2.ClH/c1-25(2,3)28(14-18-10-6-4-7-11-18)21(29)16-31-24-22-20(19-12-8-5-9-13-19)15-30-23(22)26-17-27-24;/h4-13,15,17H,14,16H2,1-3H3;1H.
What are the key properties of N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride?
N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride has a molecular weight of 484.09 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 171667993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).