[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid

C25H28N6O5S — CID 143528697

IUPAC[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid
SMILESO=CO.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3cc(CNC)nn3C)c3ccccc3)cccc2s1
InChIInChI=1S/C24H26N6O3S.CH2O2/c1-27-13-16-11-22(30(2)29-16)28-24(31)32-14-19(15-7-4-3-5-8-15)33-18-9-6-10-20-17(18)12-21(34-20)23(25)26;2-1-3/h3-12,19,27H,13-14H2,1-2H3,(H3,25,26)(H,28,31);1H,(H,2,3)
InChIKeyIATZVTLEJBDXGN-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.71
Rot. Bonds9

About [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid

[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid (PubChem CID 143528697) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid.

Molecular Properties

Compound Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid
PubChem CID143528697
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid
SMILESO=CO.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3cc(CNC)nn3C)c3ccccc3)cccc2s1
InChIInChI=1S/C24H26N6O3S.CH2O2/c1-27-13-16-11-22(30(2)29-16)28-24(31)32-14-19(15-7-4-3-5-8-15)33-18-9-6-10-20-17(18)12-21(34-20)23(25)26;2-1-3/h3-12,19,27H,13-14H2,1-2H3,(H3,25,26)(H,28,31);1H,(H,2,3)
InChIKeyIATZVTLEJBDXGN-UHFFFAOYSA-N
XLogP3.71
TPSA164.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid?
The IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid (CID 143528697) is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid.
What is the SMILES notation for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid?
The canonical SMILES for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid is O=CO.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3cc(CNC)nn3C)c3ccccc3)cccc2s1.
What is the InChIKey of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid?
The InChIKey is IATZVTLEJBDXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S.CH2O2/c1-27-13-16-11-22(30(2)29-16)28-24(31)32-14-19(15-7-4-3-5-8-15)33-18-9-6-10-20-17(18)12-21(34-20)23(25)26;2-1-3/h3-12,19,27H,13-14H2,1-2H3,(H3,25,26)(H,28,31);1H,(H,2,3).
What are the key properties of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid?
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid has a molecular weight of 524.60 g/mol, XLogP of 3.71, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid is sourced from PubChem (CID 143528697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).