5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C26H26N4O2S2 — CID 55920846

IUPAC5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3ccc(C(=O)N4CCCC4)cc3)n(Cc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C26H26N4O2S2/c1-17-18(2)34-23-22(17)25(32)30(15-21-7-3-4-12-27-21)26(28-23)33-16-19-8-10-20(11-9-19)24(31)29-13-5-6-14-29/h3-4,7-12H,5-6,13-16H2,1-2H3
InChIKeyQOFDOTDAWVMJGX-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.05
Rot. Bonds6

About 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 55920846) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID55920846
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC Name5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3ccc(C(=O)N4CCCC4)cc3)n(Cc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C26H26N4O2S2/c1-17-18(2)34-23-22(17)25(32)30(15-21-7-3-4-12-27-21)26(28-23)33-16-19-8-10-20(11-9-19)24(31)29-13-5-6-14-29/h3-4,7-12H,5-6,13-16H2,1-2H3
InChIKeyQOFDOTDAWVMJGX-UHFFFAOYSA-N
XLogP5.05
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 60549587
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-[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-[(4-aminoquinazolin-2-yl)methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 55812689
[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971255
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 5100465
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
CID 146052871
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 55920846) is 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3ccc(C(=O)N4CCCC4)cc3)n(Cc3ccccn3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QOFDOTDAWVMJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-17-18(2)34-23-22(17)25(32)30(15-21-7-3-4-12-27-21)26(28-23)33-16-19-8-10-20(11-9-19)24(31)29-13-5-6-14-29/h3-4,7-12H,5-6,13-16H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 490.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55920846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).