2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide

C20H23N3O2S2 — CID 7247207

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1sc2nc(CSCC(=O)N(c3ccccc3)C(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C20H23N3O2S2/c1-12(2)23(15-8-6-5-7-9-15)17(24)11-26-10-16-21-19(25)18-13(3)14(4)27-20(18)22-16/h5-9,12H,10-11H2,1-4H3,(H,21,22,25)
InChIKeyWCCPVOXUPFSLHS-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.28
Rot. Bonds6

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 7247207) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID7247207
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1sc2nc(CSCC(=O)N(c3ccccc3)C(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C20H23N3O2S2/c1-12(2)23(15-8-6-5-7-9-15)17(24)11-26-10-16-21-19(25)18-13(3)14(4)27-20(18)22-16/h5-9,12H,10-11H2,1-4H3,(H,21,22,25)
InChIKeyWCCPVOXUPFSLHS-UHFFFAOYSA-N
XLogP4.28
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7588684
N-(2-acetylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7247183
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7247179
N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250379
2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55646196
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 45495654
N-(2-chloro-3-pyridinyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250157
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 42989349

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 7247207) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide is Cc1sc2nc(CSCC(=O)N(c3ccccc3)C(C)C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is WCCPVOXUPFSLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-12(2)23(15-8-6-5-7-9-15)17(24)11-26-10-16-21-19(25)18-13(3)14(4)27-20(18)22-16/h5-9,12H,10-11H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 401.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 7247207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).