2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide

C24H26N4O2S3 — CID 55434242

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide (PubChem CID 55434242) has the molecular formula C24H26N4O2S3 and a molecular weight of 498.70 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
• PubChem CID: 55434242
• Molecular Formula: C24H26N4O2S3
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.12
• IUPAC Name: 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
• SMILES: Cc1nc(-c2ccc(CCNC(=O)C(C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)cs1
• InChI: InChI=1S/C24H26N4O2S3/c1-13-14(2)33-24-21(13)23(30)27-20(28-24)12-31-15(3)22(29)25-10-9-17-5-7-18(8-6-17)19-11-32-16(4)26-19/h5-8,11,15H,9-10,12H2,1-4H3,(H,25,29)(H,27,28,30)
• InChIKey: UZEZCDYXKWQBMW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?

The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide (CID 55434242) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide.

What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?

The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide is Cc1nc(-c2ccc(CCNC(=O)C(C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)cs1.

What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?

The InChIKey is UZEZCDYXKWQBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S3/c1-13-14(2)33-24-21(13)23(30)27-20(28-24)12-31-15(3)22(29)25-10-9-17-5-7-18(8-6-17)19-11-32-16(4)26-19/h5-8,11,15H,9-10,12H2,1-4H3,(H,25,29)(H,27,28,30).

What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide has a molecular weight of 498.70 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 55434242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).