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

C20H23N5O3S2 — CID 55919814

IUPAC2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
SMILESCc1sc2nc(SCC(=O)NC(=O)NC(C)C)n(Cc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C20H23N5O3S2/c1-11(2)22-19(28)23-15(26)10-29-20-24-17-16(12(3)13(4)30-17)18(27)25(20)9-14-7-5-6-8-21-14/h5-8,11H,9-10H2,1-4H3,(H2,22,23,26,28)
InChIKeyASNLHTBXQLHNQZ-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.84
Rot. Bonds6

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

2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 55919814) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 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-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID55919814
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
SMILESCc1sc2nc(SCC(=O)NC(=O)NC(C)C)n(Cc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C20H23N5O3S2/c1-11(2)22-19(28)23-15(26)10-29-20-24-17-16(12(3)13(4)30-17)18(27)25(20)9-14-7-5-6-8-21-14/h5-8,11H,9-10H2,1-4H3,(H2,22,23,26,28)
InChIKeyASNLHTBXQLHNQZ-UHFFFAOYSA-N
XLogP2.84
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 60549587
5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 55920846
2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2586603
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2491923
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 55812689
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42980283
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-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 7896233

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-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 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) is 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide is Cc1sc2nc(SCC(=O)NC(=O)NC(C)C)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-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is ASNLHTBXQLHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-11(2)22-19(28)23-15(26)10-29-20-24-17-16(12(3)13(4)30-17)18(27)25(20)9-14-7-5-6-8-21-14/h5-8,11H,9-10H2,1-4H3,(H2,22,23,26,28).
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-(propan-2-ylcarbamoyl)acetamide?
2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 445.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 55919814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).