ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate

C23H25N3O4S — CID 55740991

IUPACethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2s1
InChIInChI=1S/C23H25N3O4S/c1-3-30-22(27)21-15-16-14-17(4-9-20(16)31-21)24-23(28)26-12-10-25(11-13-26)18-5-7-19(29-2)8-6-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,28)
InChIKeyYBSMHSQNKXZOMI-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.44
Rot. Bonds5

About ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 55740991) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID55740991
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2s1
InChIInChI=1S/C23H25N3O4S/c1-3-30-22(27)21-15-16-14-17(4-9-20(16)31-21)24-23(28)26-12-10-25(11-13-26)18-5-7-19(29-2)8-6-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,28)
InChIKeyYBSMHSQNKXZOMI-UHFFFAOYSA-N
XLogP4.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 52626615
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
4-(3,5-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113111740
ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 95302377
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 47040792
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244
4-(4-methoxyphenyl)-N-[1-(2-methylpropyl)indol-5-yl]piperazine-1-carboxamide
CID 56527612
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate
CID 7084952

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 55740991) is ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2s1.
What is the InChIKey of ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is YBSMHSQNKXZOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-30-22(27)21-15-16-14-17(4-9-20(16)31-21)24-23(28)26-12-10-25(11-13-26)18-5-7-19(29-2)8-6-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,28).
What are the key properties of ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55740991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).