2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C21H23N3O2S2 — CID 46821558

IUPAC2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nc2sccc2c(=O)n1C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H23N3O2S2/c1-13(15-8-7-14-5-3-4-6-16(14)11-15)22-18(25)12-28-21-23-19-17(9-10-27-19)20(26)24(21)2/h7-11,13H,3-6,12H2,1-2H3,(H,22,25)
InChIKeyVKRHGFICXOEJEK-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.84
Rot. Bonds5

About 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 46821558) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID46821558
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nc2sccc2c(=O)n1C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H23N3O2S2/c1-13(15-8-7-14-5-3-4-6-16(14)11-15)22-18(25)12-28-21-23-19-17(9-10-27-19)20(26)24(21)2/h7-11,13H,3-6,12H2,1-2H3,(H,22,25)
InChIKeyVKRHGFICXOEJEK-UHFFFAOYSA-N
XLogP3.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 46821795
2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46639196
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8873161
N-(3-methyl-1,2-oxazol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 30173583
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8945628
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 8953766
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35790727
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9060526
2-pyrimidin-2-ylsulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 51110143
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35772750
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 17463707

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 46821558) is 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is CC(NC(=O)CSc1nc2sccc2c(=O)n1C)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is VKRHGFICXOEJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-13(15-8-7-14-5-3-4-6-16(14)11-15)22-18(25)12-28-21-23-19-17(9-10-27-19)20(26)24(21)2/h7-11,13H,3-6,12H2,1-2H3,(H,22,25).
What are the key properties of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 413.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 46821558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).