2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide

C18H20N4O2S2 — CID 45495100

IUPAC2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(C)c1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1
InChIInChI=1S/C18H20N4O2S2/c1-11(2)14-6-13-17(24)21-15(22-18(13)26-14)9-25-10-16(23)20-8-12-4-3-5-19-7-12/h3-7,11H,8-10H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyZTFCHJVGWDLCBZ-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.05
Rot. Bonds7

About 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide

2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 45495100) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID45495100
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(C)c1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1
InChIInChI=1S/C18H20N4O2S2/c1-11(2)14-6-13-17(24)21-15(22-18(13)26-14)9-25-10-16(23)20-8-12-4-3-5-19-7-12/h3-7,11H,8-10H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyZTFCHJVGWDLCBZ-UHFFFAOYSA-N
XLogP3.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8929166
methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate
CID 51048499
N-benzyl-2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]acetamide
CID 46443470
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 51043447
N-[(2-methoxy-4-pyridinyl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 86982561
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-benzylacetamide
CID 847863
N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 135799440
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 3240583
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2077842
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 55692589
N-(3-methylbutyl)-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947636

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide (CID 45495100) is 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide is CC(C)c1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1.
What is the InChIKey of 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ZTFCHJVGWDLCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-11(2)14-6-13-17(24)21-15(22-18(13)26-14)9-25-10-16(23)20-8-12-4-3-5-19-7-12/h3-7,11H,8-10H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 388.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 45495100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).