methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate

C23H24N2O5S — CID 97170220

IUPACmethyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@@H](Oc1cccc2sc(C(N)=NC(=O)OC(C)(C)C)cc12)c1ccccc1
InChIInChI=1S/C23H24N2O5S/c1-23(2,3)30-22(27)25-20(24)18-13-15-16(11-8-12-17(15)31-18)29-19(21(26)28-4)14-9-6-5-7-10-14/h5-13,19H,1-4H3,(H2,24,25,27)/t19-/m0/s1
InChIKeyPXSJQPOFDBWZNE-IBGZPJMESA-N
MW440.52 g/mol
LogP4.83
Rot. Bonds5

About methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate

methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate (PubChem CID 97170220) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
PubChem CID97170220
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Namemethyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@@H](Oc1cccc2sc(C(N)=NC(=O)OC(C)(C)C)cc12)c1ccccc1
InChIInChI=1S/C23H24N2O5S/c1-23(2,3)30-22(27)25-20(24)18-13-15-16(11-8-12-17(15)31-18)29-19(21(26)28-4)14-9-6-5-7-10-14/h5-13,19H,1-4H3,(H2,24,25,27)/t19-/m0/s1
InChIKeyPXSJQPOFDBWZNE-IBGZPJMESA-N
XLogP4.83
TPSA100.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
CID 143528711
tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
CID 143528702
2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 45103481
methyl 2-(2-chlorophenoxy)-2-phenylacetate
CID 102391876
methyl 2-(2-formylphenoxy)-2-phenylacetate
CID 87797080
tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
CID 59733687
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid
CID 158898991
methyl 2-[5-(2-amino-3-hydroxypropyl)-2-methoxyphenoxy]-2-phenylacetate
CID 170893073
(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid
CID 90820712

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate (CID 97170220) is methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate is COC(=O)[C@@H](Oc1cccc2sc(C(N)=NC(=O)OC(C)(C)C)cc12)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate?
The InChIKey is PXSJQPOFDBWZNE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-23(2,3)30-22(27)25-20(24)18-13-15-16(11-8-12-17(15)31-18)29-19(21(26)28-4)14-9-6-5-7-10-14/h5-13,19H,1-4H3,(H2,24,25,27)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate?
methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate has a molecular weight of 440.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 97170220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).