3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide

C19H19N3O2S2 — CID 7889277

IUPAC3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)CSc2ncnc3sccc23)cc1
InChIInChI=1S/C19H19N3O2S2/c1-12(2)9-17(24)22-14-5-3-13(4-6-14)16(23)10-26-19-15-7-8-25-18(15)20-11-21-19/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)
InChIKeyWFMJMOXZXHOWPC-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.65
Rot. Bonds7

About 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide

3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide (PubChem CID 7889277) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide
PubChem CID7889277
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)CSc2ncnc3sccc23)cc1
InChIInChI=1S/C19H19N3O2S2/c1-12(2)9-17(24)22-14-5-3-13(4-6-14)16(23)10-26-19-15-7-8-25-18(15)20-11-21-19/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)
InChIKeyWFMJMOXZXHOWPC-UHFFFAOYSA-N
XLogP4.65
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide (CID 7889277) is 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide is CC(C)CC(=O)Nc1ccc(C(=O)CSc2ncnc3sccc23)cc1.
What is the InChIKey of 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide?
The InChIKey is WFMJMOXZXHOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-12(2)9-17(24)22-14-5-3-13(4-6-14)16(23)10-26-19-15-7-8-25-18(15)20-11-21-19/h3-8,11-12H,9-10H2,1-2H3,(H,22,24).
What are the key properties of 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide?
3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide has a molecular weight of 385.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide is sourced from PubChem (CID 7889277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).