N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C22H19N3OS2 — CID 17480949

IUPACN-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCN(C(=O)CSc1ncnc2sccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3OS2/c1-25(19(26)14-28-22-18-12-13-27-21(18)23-15-24-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,15,20H,14H2,1H3
InChIKeyBTGHXDOAMBAWEF-UHFFFAOYSA-N
MW405.55 g/mol
LogP5.03
Rot. Bonds6

About N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 17480949) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID17480949
Molecular FormulaC22H19N3OS2
Molecular Weight405.55 g/mol
Exact Mass405.10
IUPAC NameN-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCN(C(=O)CSc1ncnc2sccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3OS2/c1-25(19(26)14-28-22-18-12-13-27-21(18)23-15-24-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,15,20H,14H2,1H3
InChIKeyBTGHXDOAMBAWEF-UHFFFAOYSA-N
XLogP5.03
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 17480949) is N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is CN(C(=O)CSc1ncnc2sccc12)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is BTGHXDOAMBAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS2/c1-25(19(26)14-28-22-18-12-13-27-21(18)23-15-24-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,15,20H,14H2,1H3.
What are the key properties of N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 405.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 17480949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).