3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide

C25H21N5O3S2 — CID 69405887

About 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide

3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide (PubChem CID 69405887) has the molecular formula C25H21N5O3S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide
• PubChem CID: 69405887
• Molecular Formula: C25H21N5O3S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.11
• IUPAC Name: 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide
• SMILES: CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(CCC(N)=O)cc4)c(C)c23)C1=O
• InChI: InChI=1S/C25H21N5O3S2/c1-13-12-19(32)30(25(13)33)29-23-20-14(2)21(16-8-5-15(6-9-16)7-10-18(26)31)35-24(20)28-22(27-23)17-4-3-11-34-17/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,26,31)(H,27,28,29)
• InChIKey: NGFXUWFBROYOIR-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide?

The IUPAC name of 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide (CID 69405887) is 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide.

What is the SMILES notation for 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide?

The canonical SMILES for 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(CCC(N)=O)cc4)c(C)c23)C1=O.

What is the InChIKey of 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide?

The InChIKey is NGFXUWFBROYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S2/c1-13-12-19(32)30(25(13)33)29-23-20-14(2)21(16-8-5-15(6-9-16)7-10-18(26)31)35-24(20)28-22(27-23)17-4-3-11-34-17/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,26,31)(H,27,28,29).

What are the key properties of 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide?

3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide has a molecular weight of 503.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide is sourced from PubChem (CID 69405887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).