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

C18H19N3O2S2 — CID 2496360

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
SMILESCc1sc2nc(CSCC(=O)N(C)c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H19N3O2S2/c1-11-12(2)25-18-16(11)17(23)19-14(20-18)9-24-10-15(22)21(3)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,19,20,23)
InChIKeyXCDZSEOEHGGGPJ-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.50
Rot. Bonds5

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

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 2496360) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
PubChem CID2496360
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
SMILESCc1sc2nc(CSCC(=O)N(C)c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H19N3O2S2/c1-11-12(2)25-18-16(11)17(23)19-14(20-18)9-24-10-15(22)21(3)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,19,20,23)
InChIKeyXCDZSEOEHGGGPJ-UHFFFAOYSA-N
XLogP3.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methyl-N-phenylacetamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide (CID 2496360) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide is Cc1sc2nc(CSCC(=O)N(C)c3ccccc3)[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-methyl-N-phenylacetamide?
The InChIKey is XCDZSEOEHGGGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-11-12(2)25-18-16(11)17(23)19-14(20-18)9-24-10-15(22)21(3)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,19,20,23).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 373.50 g/mol, XLogP of 3.50, 5 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-methyl-N-phenylacetamide is sourced from PubChem (CID 2496360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).