N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid

C22H25N3O4S — CID 158898991

IUPACN-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1cc2c(O[C@@H](c3ccccc3)[C@H](C)N(C)C(C)=O)cccc2s1
InChIInChI=1S/C21H23N3O2S.CH2O2/c1-13(24(3)14(2)25)20(15-8-5-4-6-9-15)26-17-10-7-11-18-16(17)12-19(27-18)21(22)23;2-1-3/h4-13,20H,1-3H3,(H3,22,23);1H,(H,2,3)/t13-,20+;/m0./s1
InChIKeyJFEOTGWSLPNHCR-IAJYROFQSA-N
MW427.53 g/mol
LogP3.87
Rot. Bonds6

About N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid

N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid (PubChem CID 158898991) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid
PubChem CID158898991
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1cc2c(O[C@@H](c3ccccc3)[C@H](C)N(C)C(C)=O)cccc2s1
InChIInChI=1S/C21H23N3O2S.CH2O2/c1-13(24(3)14(2)25)20(15-8-5-4-6-9-15)26-17-10-7-11-18-16(17)12-19(27-18)21(22)23;2-1-3/h4-13,20H,1-3H3,(H3,22,23);1H,(H,2,3)/t13-,20+;/m0./s1
InChIKeyJFEOTGWSLPNHCR-IAJYROFQSA-N
XLogP3.87
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 45103481
4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide
CID 46233491
4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)
CID 159275131
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid
CID 143528697
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate
CID 89153157
4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 161247886
4-(4-methylpent-1-enyl)-1-benzothiophene-2-carboximidamide;hydrochloride
CID 67850388
4-prop-1-enyl-1-benzothiophene-2-carboximidamide;hydrochloride
CID 67850507
4-(methoxymethyl)-1-benzothiophene-2-carboximidamide
CID 89153115
4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride
CID 19007638
[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-prop-2-enylsulfanyl-1-benzothiophene-2-carboximidamide;hydrochloride
CID 19007354

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid?
The IUPAC name of N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid (CID 158898991) is N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid.
What is the SMILES notation for N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid?
The canonical SMILES for N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid is O=CO.[H]/N=C(\N)c1cc2c(O[C@@H](c3ccccc3)[C@H](C)N(C)C(C)=O)cccc2s1.
What is the InChIKey of N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid?
The InChIKey is JFEOTGWSLPNHCR-IAJYROFQSA-N. The full InChI is InChI=1S/C21H23N3O2S.CH2O2/c1-13(24(3)14(2)25)20(15-8-5-4-6-9-15)26-17-10-7-11-18-16(17)12-19(27-18)21(22)23;2-1-3/h4-13,20H,1-3H3,(H3,22,23);1H,(H,2,3)/t13-,20+;/m0./s1.
What are the key properties of N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid?
N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid has a molecular weight of 427.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid is sourced from PubChem (CID 158898991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).