2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide

C23H28N4O2S2 — CID 60549587

IUPAC2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
SMILESCc1sc2nc(SCC(=O)NC3CCCCC3C)n(Cc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C23H28N4O2S2/c1-14-8-4-5-10-18(14)25-19(28)13-30-23-26-21-20(15(2)16(3)31-21)22(29)27(23)12-17-9-6-7-11-24-17/h6-7,9,11,14,18H,4-5,8,10,12-13H2,1-3H3,(H,25,28)
InChIKeyDPGYFNCAZWBJOT-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.31
Rot. Bonds6

About 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide

2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide (PubChem CID 60549587) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
PubChem CID60549587
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
SMILESCc1sc2nc(SCC(=O)NC3CCCCC3C)n(Cc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C23H28N4O2S2/c1-14-8-4-5-10-18(14)25-19(28)13-30-23-26-21-20(15(2)16(3)31-21)22(29)27(23)12-17-9-6-7-11-24-17/h6-7,9,11,14,18H,4-5,8,10,12-13H2,1-3H3,(H,25,28)
InChIKeyDPGYFNCAZWBJOT-UHFFFAOYSA-N
XLogP4.31
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 55919814
N-[(1R,2S)-2-methylcyclohexyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2685496
2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7124568
2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3173226
N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 60549540
5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 55920846
N-[(1S,2S)-2-methylcyclohexyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680409
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3137198
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11914510
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 55812689
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 55812530
N-cyclohexyl-2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2639502

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide (CID 60549587) is 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide is Cc1sc2nc(SCC(=O)NC3CCCCC3C)n(Cc3ccccn3)c(=O)c2c1C.
What is the InChIKey of 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide?
The InChIKey is DPGYFNCAZWBJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-14-8-4-5-10-18(14)25-19(28)13-30-23-26-21-20(15(2)16(3)31-21)22(29)27(23)12-17-9-6-7-11-24-17/h6-7,9,11,14,18H,4-5,8,10,12-13H2,1-3H3,(H,25,28).
What are the key properties of 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide?
2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide has a molecular weight of 456.64 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 60549587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).