ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate

C23H25NO4S — CID 3308594

IUPACethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCCCCOc1ccc(C(=O)Nc2c(C(=O)OCC)sc3ccccc23)cc1
InChIInChI=1S/C23H25NO4S/c1-3-5-8-15-28-17-13-11-16(12-14-17)22(25)24-20-18-9-6-7-10-19(18)29-21(20)23(26)27-4-2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,24,25)
InChIKeyODUGWGSZQGWVDJ-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.90
Rot. Bonds9

About ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate

ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 3308594) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID3308594
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Nameethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCCCCOc1ccc(C(=O)Nc2c(C(=O)OCC)sc3ccccc23)cc1
InChIInChI=1S/C23H25NO4S/c1-3-5-8-15-28-17-13-11-16(12-14-17)22(25)24-20-18-9-6-7-10-19(18)29-21(20)23(26)27-4-2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,24,25)
InChIKeyODUGWGSZQGWVDJ-UHFFFAOYSA-N
XLogP5.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate (CID 3308594) is ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate is CCCCCOc1ccc(C(=O)Nc2c(C(=O)OCC)sc3ccccc23)cc1.
What is the InChIKey of ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is ODUGWGSZQGWVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-3-5-8-15-28-17-13-11-16(12-14-17)22(25)24-20-18-9-6-7-10-19(18)29-21(20)23(26)27-4-2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,24,25).
What are the key properties of ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-pentoxybenzoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3308594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).