[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate

C20H23N3O3S — CID 89153079

IUPAC[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate
SMILES[H]/N=C(\N)C1Cc2c(OC(COC(=O)N(C)C)c3ccccc3)cccc2S1
InChIInChI=1S/C20H23N3O3S/c1-23(2)20(24)25-12-16(13-7-4-3-5-8-13)26-15-9-6-10-17-14(15)11-18(27-17)19(21)22/h3-10,16,18H,11-12H2,1-2H3,(H3,21,22)
InChIKeyZGUGLOBVDQAFPG-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.46
Rot. Bonds6

About [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate

[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate (PubChem CID 89153079) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate
PubChem CID89153079
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate
SMILES[H]/N=C(\N)C1Cc2c(OC(COC(=O)N(C)C)c3ccccc3)cccc2S1
InChIInChI=1S/C20H23N3O3S/c1-23(2)20(24)25-12-16(13-7-4-3-5-8-13)26-15-9-6-10-17-14(15)11-18(27-17)19(21)22/h3-10,16,18H,11-12H2,1-2H3,(H3,21,22)
InChIKeyZGUGLOBVDQAFPG-UHFFFAOYSA-N
XLogP3.46
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate
CID 89153081
2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid
CID 89153179
4-amino-2,3-dihydro-1-benzothiophene-2-carboximidamide
CID 89153110
[(2S)-2-[di(propan-2-yl)carbamoyloxy]-2-phenylethyl] N,N-di(propan-2-yl)carbamate
CID 102588636
[(2R)-2-methoxy-2-phenylethyl] [(2S)-2-methoxy-2-phenylethyl] carbonate
CID 102443903
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
1-methoxy-2-[(1R)-2-methoxy-1-phenylethoxy]benzene
CID 139888612
tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 142700885
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)
CID 158499259
[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
1-benzhydrylazetidine-3-carboximidamide
CID 142148150

Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate (CID 89153079) is [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate is [H]/N=C(\N)C1Cc2c(OC(COC(=O)N(C)C)c3ccccc3)cccc2S1.
What is the InChIKey of [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate?
The InChIKey is ZGUGLOBVDQAFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-23(2)20(24)25-12-16(13-7-4-3-5-8-13)26-15-9-6-10-17-14(15)11-18(27-17)19(21)22/h3-10,16,18H,11-12H2,1-2H3,(H3,21,22).
What are the key properties of [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate?
[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate has a molecular weight of 385.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 89153079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).