ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C22H26N6O4S2 — CID 58985627

About ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 58985627) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 58985627
• Molecular Formula: C22H26N6O4S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.15
• IUPAC Name: ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccs3)c(NCC/C(C)=N/O)n2)cc1
• InChI: InChI=1S/C22H26N6O4S2/c1-4-32-22(29)28-34(3,31)17-9-7-16(8-10-17)25-21-24-14-18(19-6-5-13-33-19)20(26-21)23-12-11-15(2)27-30/h5-10,13-14,30H,4,11-12H2,1-3H3,(H2,23,24,25,26)/b27-15+
• InChIKey: RHGLIVNWNONDAR-JFLMPSFJSA-N
• XLogP: 5.21
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 58985627) is ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccs3)c(NCC/C(C)=N/O)n2)cc1.

What is the InChIKey of ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is RHGLIVNWNONDAR-JFLMPSFJSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c1-4-32-22(29)28-34(3,31)17-9-7-16(8-10-17)25-21-24-14-18(19-6-5-13-33-19)20(26-21)23-12-11-15(2)27-30/h5-10,13-14,30H,4,11-12H2,1-3H3,(H2,23,24,25,26)/b27-15+.

What are the key properties of ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 502.62 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[[4-[[(3E)-3-hydroxyiminobutyl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 58985627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).