ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C23H25N7O3S2 — CID 91542330

About ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 91542330) has the molecular formula C23H25N7O3S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 91542330
• Molecular Formula: C23H25N7O3S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.15
• IUPAC Name: ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OCC)c1ccc(Nc2ncc(-c3cccs3)c(NCCc3cnc[nH]3)n2)cc1
• InChI: InChI=1S/C23H25N7O3S2/c1-3-33-23(31)30-35(2,32)18-8-6-16(7-9-18)28-22-26-14-19(20-5-4-12-34-20)21(29-22)25-11-10-17-13-24-15-27-17/h4-9,12-15H,2-3,10-11H2,1H3,(H,24,27)(H,30,31,32)(H2,25,26,28,29)
• InChIKey: JARMPNMYKNSUJX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 91542330) is ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OCC)c1ccc(Nc2ncc(-c3cccs3)c(NCCc3cnc[nH]3)n2)cc1.

What is the InChIKey of ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The InChIKey is JARMPNMYKNSUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S2/c1-3-33-23(31)30-35(2,32)18-8-6-16(7-9-18)28-22-26-14-19(20-5-4-12-34-20)21(29-22)25-11-10-17-13-24-15-27-17/h4-9,12-15H,2-3,10-11H2,1H3,(H,24,27)(H,30,31,32)(H2,25,26,28,29).

What are the key properties of ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 511.63 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 91542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).