[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate

C24H26N2O4S — CID 22408547

IUPAC[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate
SMILESCCC1Cc2cc(C(C)C(=O)ON(C(N)=O)C(C)c3cc4ccccc4s3)ccc2O1
InChIInChI=1S/C24H26N2O4S/c1-4-19-12-18-11-16(9-10-20(18)29-19)14(2)23(27)30-26(24(25)28)15(3)22-13-17-7-5-6-8-21(17)31-22/h5-11,13-15,19H,4,12H2,1-3H3,(H2,25,28)
InChIKeyILLQMEUKESFJQO-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.32
Rot. Bonds5

About [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate

[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate (PubChem CID 22408547) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate.

Molecular Properties

Compound Name[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate
PubChem CID22408547
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate
SMILESCCC1Cc2cc(C(C)C(=O)ON(C(N)=O)C(C)c3cc4ccccc4s3)ccc2O1
InChIInChI=1S/C24H26N2O4S/c1-4-19-12-18-11-16(9-10-20(18)29-19)14(2)23(27)30-26(24(25)28)15(3)22-13-17-7-5-6-8-21(17)31-22/h5-11,13-15,19H,4,12H2,1-3H3,(H2,25,28)
InChIKeyILLQMEUKESFJQO-UHFFFAOYSA-N
XLogP5.32
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate?
The IUPAC name of [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate (CID 22408547) is [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate.
What is the SMILES notation for [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate?
The canonical SMILES for [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate is CCC1Cc2cc(C(C)C(=O)ON(C(N)=O)C(C)c3cc4ccccc4s3)ccc2O1.
What is the InChIKey of [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate?
The InChIKey is ILLQMEUKESFJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-4-19-12-18-11-16(9-10-20(18)29-19)14(2)23(27)30-26(24(25)28)15(3)22-13-17-7-5-6-8-21(17)31-22/h5-11,13-15,19H,4,12H2,1-3H3,(H2,25,28).
What are the key properties of [1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate?
[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate has a molecular weight of 438.55 g/mol, XLogP of 5.32, 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-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate is sourced from PubChem (CID 22408547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).