4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide

C26H24N4O3S — CID 46233491

IUPAC4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1cc2c(OC(C(=O)Nc3ccc(C(=O)N(C)C)cc3)c3ccccc3)cccc2s1
InChIInChI=1S/C26H24N4O3S/c1-30(2)26(32)17-11-13-18(14-12-17)29-25(31)23(16-7-4-3-5-8-16)33-20-9-6-10-21-19(20)15-22(34-21)24(27)28/h3-15,23H,1-2H3,(H3,27,28)(H,29,31)
InChIKeySVDSEBLMCDOJKU-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.65
Rot. Bonds7

About 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide

4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide (PubChem CID 46233491) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide
PubChem CID46233491
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1cc2c(OC(C(=O)Nc3ccc(C(=O)N(C)C)cc3)c3ccccc3)cccc2s1
InChIInChI=1S/C26H24N4O3S/c1-30(2)26(32)17-11-13-18(14-12-17)29-25(31)23(16-7-4-3-5-8-16)33-20-9-6-10-21-19(20)15-22(34-21)24(27)28/h3-15,23H,1-2H3,(H3,27,28)(H,29,31)
InChIKeySVDSEBLMCDOJKU-UHFFFAOYSA-N
XLogP4.65
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.65
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

2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 45103481
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
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid
CID 143528697
methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
CID 97170220
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide
CID 159339672
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid)
CID 159250838
4-(methoxymethyl)-1-benzothiophene-2-carboximidamide
CID 89153115
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)
CID 162119080
4-[(2-methoxy-2-phenylacetyl)amino]benzamide
CID 2896452
4-[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethoxy]benzamide
CID 8608028

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide (CID 46233491) is 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide is [H]/N=C(\N)c1cc2c(OC(C(=O)Nc3ccc(C(=O)N(C)C)cc3)c3ccccc3)cccc2s1.
What is the InChIKey of 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is SVDSEBLMCDOJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-30(2)26(32)17-11-13-18(14-12-17)29-25(31)23(16-7-4-3-5-8-16)33-20-9-6-10-21-19(20)15-22(34-21)24(27)28/h3-15,23H,1-2H3,(H3,27,28)(H,29,31).
What are the key properties of 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 472.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 46233491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).