N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C25H23N3O4S2 — CID 24654605

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 24654605) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 24654605
• Molecular Formula: C25H23N3O4S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.11
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: CC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCC1COc2ccccc2O1
• InChI: InChI=1S/C25H23N3O4S2/c1-15(23(29)26-11-17-12-31-19-9-5-6-10-20(19)32-17)33-14-21-27-24(30)22-18(13-34-25(22)28-21)16-7-3-2-4-8-16/h2-10,13,15,17H,11-12,14H2,1H3,(H,26,29)(H,27,28,30)
• InChIKey: XMFMMDKGSUQLDW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 24654605) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is CC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCC1COc2ccccc2O1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is XMFMMDKGSUQLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-15(23(29)26-11-17-12-31-19-9-5-6-10-20(19)32-17)33-14-21-27-24(30)22-18(13-34-25(22)28-21)16-7-3-2-4-8-16/h2-10,13,15,17H,11-12,14H2,1H3,(H,26,29)(H,27,28,30).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 493.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 24654605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).