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

C18H20BrN3O2S3 — CID 24617988

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

N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 24617988) has the molecular formula C18H20BrN3O2S3 and a molecular weight of 486.48 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 24617988
• Molecular Formula: C18H20BrN3O2S3
• Molecular Weight: 486.48 g/mol
• Exact Mass: 484.99
• IUPAC Name: N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: Cc1sc2nc(CSC(C)C(=O)NCCc3ccc(Br)s3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C18H20BrN3O2S3/c1-9-10(2)26-18-15(9)17(24)21-14(22-18)8-25-11(3)16(23)20-7-6-12-4-5-13(19)27-12/h4-5,11H,6-8H2,1-3H3,(H,20,23)(H,21,22,24)
• InChIKey: DQKHSZBFIALZLU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 24617988) is N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

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

The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1sc2nc(CSC(C)C(=O)NCCc3ccc(Br)s3)[nH]c(=O)c2c1C.

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

The InChIKey is DQKHSZBFIALZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S3/c1-9-10(2)26-18-15(9)17(24)21-14(22-18)8-25-11(3)16(23)20-7-6-12-4-5-13(19)27-12/h4-5,11H,6-8H2,1-3H3,(H,20,23)(H,21,22,24).

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

N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 486.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 24617988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).