[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate

C20H20N2O4S — CID 10691423

IUPAC[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)ON(C(N)=O)[C@H](C)c1cc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-13(17-12-15-10-6-7-11-16(15)27-17)22(20(21)24)26-19(23)18(25-2)14-8-4-3-5-9-14/h3-13,18H,1-2H3,(H2,21,24)/t13-,18-/m1/s1
InChIKeyOMCFOCDJHGTOGY-FZKQIMNGSA-N
MW384.46 g/mol
LogP4.19
Rot. Bonds5

About [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate

[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate (PubChem CID 10691423) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate
PubChem CID10691423
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)ON(C(N)=O)[C@H](C)c1cc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-13(17-12-15-10-6-7-11-16(15)27-17)22(20(21)24)26-19(23)18(25-2)14-8-4-3-5-9-14/h3-13,18H,1-2H3,(H2,21,24)/t13-,18-/m1/s1
InChIKeyOMCFOCDJHGTOGY-FZKQIMNGSA-N
XLogP4.19
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate
CID 15295596
potassium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;hydride
CID 173208047
N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CID 158690379
(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid
CID 57126744
[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 22408563
2-(dimethoxymethyl)-1-benzothiophene
CID 119086272
3-(1-benzothiophen-2-yl)butan-2-ol
CID 67935656
2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426442
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate (CID 10691423) is [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate is CO[C@@H](C(=O)ON(C(N)=O)[C@H](C)c1cc2ccccc2s1)c1ccccc1.
What is the InChIKey of [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate?
The InChIKey is OMCFOCDJHGTOGY-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13(17-12-15-10-6-7-11-16(15)27-17)22(20(21)24)26-19(23)18(25-2)14-8-4-3-5-9-14/h3-13,18H,1-2H3,(H2,21,24)/t13-,18-/m1/s1.
What are the key properties of [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate?
[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate has a molecular weight of 384.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 10691423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).