[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate

C24H22N2O4S — CID 15295596

IUPAC[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate
SMILESCOc1ccc2cc(CC(=O)ON(C(N)=O)C(C)c3cc4ccccc4s3)ccc2c1
InChIInChI=1S/C24H22N2O4S/c1-15(22-14-19-5-3-4-6-21(19)31-22)26(24(25)28)30-23(27)12-16-7-8-18-13-20(29-2)10-9-17(18)11-16/h3-11,13-15H,12H2,1-2H3,(H2,25,28)
InChIKeyUZEPYEVJQGWZCN-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.21
Rot. Bonds5

About [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate

[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate (PubChem CID 15295596) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate.

Molecular Properties

Compound Name[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate
PubChem CID15295596
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate
SMILESCOc1ccc2cc(CC(=O)ON(C(N)=O)C(C)c3cc4ccccc4s3)ccc2c1
InChIInChI=1S/C24H22N2O4S/c1-15(22-14-19-5-3-4-6-21(19)31-22)26(24(25)28)30-23(27)12-16-7-8-18-13-20(29-2)10-9-17(18)11-16/h3-11,13-15H,12H2,1-2H3,(H2,25,28)
InChIKeyUZEPYEVJQGWZCN-UHFFFAOYSA-N
XLogP5.21
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.21
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

[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate
CID 10691423
[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 22408563
potassium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;hydride
CID 173208047
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate
CID 22408547
[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54446740
N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CID 158690379
3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid
CID 115004521
(dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane
CID 88782104
methane;1-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethyl butanoate
CID 70261477
1-hydroxy-1-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 19780510
2-chloroethyl 2-(6-methoxynaphthalen-2-yl)acetate;methane
CID 67768971

Frequently Asked Questions

What is the IUPAC name of [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate?
The IUPAC name of [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate (CID 15295596) is [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate.
What is the SMILES notation for [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate?
The canonical SMILES for [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate is COc1ccc2cc(CC(=O)ON(C(N)=O)C(C)c3cc4ccccc4s3)ccc2c1.
What is the InChIKey of [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate?
The InChIKey is UZEPYEVJQGWZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-15(22-14-19-5-3-4-6-21(19)31-22)26(24(25)28)30-23(27)12-16-7-8-18-13-20(29-2)10-9-17(18)11-16/h3-11,13-15H,12H2,1-2H3,(H2,25,28).
What are the key properties of [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate?
[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate has a molecular weight of 434.52 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate is sourced from PubChem (CID 15295596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).