2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C18H19N3O2S2 — CID 135525693

IUPAC2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H19N3O2S2/c1-11(2)12-3-5-13(6-4-12)19-16(22)10-24-9-15-20-14-7-8-25-17(14)18(23)21-15/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyGORHCRAYHUHBGT-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.98
Rot. Bonds6

About 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 135525693) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID135525693
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H19N3O2S2/c1-11(2)12-3-5-13(6-4-12)19-16(22)10-24-9-15-20-14-7-8-25-17(14)18(23)21-15/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyGORHCRAYHUHBGT-UHFFFAOYSA-N
XLogP3.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 135525693) is 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSCc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is GORHCRAYHUHBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-11(2)12-3-5-13(6-4-12)19-16(22)10-24-9-15-20-14-7-8-25-17(14)18(23)21-15/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 373.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 135525693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).