N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C20H25N3O2S3 — CID 24659184

IUPACN-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCC(C)CCC(C)NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H25N3O2S3/c1-12(2)6-7-13(3)21-17(24)11-26-10-16-22-19(25)18-14(9-28-20(18)23-16)15-5-4-8-27-15/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyKSHIJIFIYBEEOI-UHFFFAOYSA-N
MW435.64 g/mol
LogP4.89
Rot. Bonds9

About N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 24659184) has the molecular formula C20H25N3O2S3 and a molecular weight of 435.64 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID24659184
Molecular FormulaC20H25N3O2S3
Molecular Weight435.64 g/mol
Exact Mass435.11
IUPAC NameN-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCC(C)CCC(C)NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H25N3O2S3/c1-12(2)6-7-13(3)21-17(24)11-26-10-16-22-19(25)18-14(9-28-20(18)23-16)15-5-4-8-27-15/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyKSHIJIFIYBEEOI-UHFFFAOYSA-N
XLogP4.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 30659426
N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654491
2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide
CID 24654378
N-(3,4-dimethoxyphenyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654465
N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenylacetamide
CID 24654386
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 24654883
N-benzyl-N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24658759
N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 2604038
N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 112762272
N',N'-dimethyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetohydrazide
CID 9179495
N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 112764163
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 24659184) is N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CC(C)CCC(C)NC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is KSHIJIFIYBEEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S3/c1-12(2)6-7-13(3)21-17(24)11-26-10-16-22-19(25)18-14(9-28-20(18)23-16)15-5-4-8-27-15/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,21,24)(H,22,23,25).
What are the key properties of N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 435.64 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 24659184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).