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

C22H26N4O4S2 — CID 43061057

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

N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 43061057) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 43061057
• Molecular Formula: C22H26N4O4S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.14
• IUPAC Name: N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: Cc1sc2nc(CSC(C)C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C22H26N4O4S2/c1-12-13(2)32-22-19(12)21(29)24-17(25-22)11-31-14(3)20(28)23-15-6-8-16(9-7-15)30-10-18(27)26(4)5/h6-9,14H,10-11H2,1-5H3,(H,23,28)(H,24,25,29)
• InChIKey: SIKHWCPTCQJONZ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 43061057) is N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

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

The canonical SMILES for N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1sc2nc(CSC(C)C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)[nH]c(=O)c2c1C.

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

The InChIKey is SIKHWCPTCQJONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-12-13(2)32-22-19(12)21(29)24-17(25-22)11-31-14(3)20(28)23-15-6-8-16(9-7-15)30-10-18(27)26(4)5/h6-9,14H,10-11H2,1-5H3,(H,23,28)(H,24,25,29).

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

N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 474.61 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 43061057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).