2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide

C24H21N3O3S — CID 45103481

IUPAC2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILES[H]/N=C(\N)c1cc2c(OC(C(=O)Nc3cccc(OC)c3)c3ccccc3)cccc2s1
InChIInChI=1S/C24H21N3O3S/c1-29-17-10-5-9-16(13-17)27-24(28)22(15-7-3-2-4-8-15)30-19-11-6-12-20-18(19)14-21(31-20)23(25)26/h2-14,22H,1H3,(H3,25,26)(H,27,28)
InChIKeyCOPFNINVTDIILJ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.95
Rot. Bonds7

About 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide

2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 45103481) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID45103481
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILES[H]/N=C(\N)c1cc2c(OC(C(=O)Nc3cccc(OC)c3)c3ccccc3)cccc2s1
InChIInChI=1S/C24H21N3O3S/c1-29-17-10-5-9-16(13-17)27-24(28)22(15-7-3-2-4-8-15)30-19-11-6-12-20-18(19)14-21(31-20)23(25)26/h2-14,22H,1H3,(H3,25,26)(H,27,28)
InChIKeyCOPFNINVTDIILJ-UHFFFAOYSA-N
XLogP4.95
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide
CID 46233491
N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid
CID 158898991
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate
CID 89153157
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 7865797
2-hydroxy-N-(3-methoxyphenyl)-2-phenylacetamide
CID 82132314
methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
CID 97170220
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenoxy)acetate
CID 8912825
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid
CID 143528697
(2R)-2-(benzhydrylamino)-N-(3-methoxyphenyl)propanamide
CID 8545508
(2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 8529510

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide (CID 45103481) is 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide is [H]/N=C(\N)c1cc2c(OC(C(=O)Nc3cccc(OC)c3)c3ccccc3)cccc2s1.
What is the InChIKey of 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is COPFNINVTDIILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-29-17-10-5-9-16(13-17)27-24(28)22(15-7-3-2-4-8-15)30-19-11-6-12-20-18(19)14-21(31-20)23(25)26/h2-14,22H,1H3,(H3,25,26)(H,27,28).
What are the key properties of 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide?
2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 431.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 45103481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).