ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate

C22H22ClN3O3S — CID 52626615

IUPACethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2s1
InChIInChI=1S/C22H22ClN3O3S/c1-2-29-21(27)20-13-15-12-17(6-7-19(15)30-20)24-22(28)26-10-8-25(9-11-26)18-5-3-4-16(23)14-18/h3-7,12-14H,2,8-11H2,1H3,(H,24,28)
InChIKeyWQIYABBDIRZLFH-UHFFFAOYSA-N
MW443.96 g/mol
LogP5.09
Rot. Bonds4

About ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 52626615) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID52626615
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Nameethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2s1
InChIInChI=1S/C22H22ClN3O3S/c1-2-29-21(27)20-13-15-12-17(6-7-19(15)30-20)24-22(28)26-10-8-25(9-11-26)18-5-3-4-16(23)14-18/h3-7,12-14H,2,8-11H2,1H3,(H,24,28)
InChIKeyWQIYABBDIRZLFH-UHFFFAOYSA-N
XLogP5.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 55740991
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 95302377
4-(3-chlorophenyl)-N-(4-propylphenyl)piperazine-1-carboxamide
CID 112824938
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate
CID 60586638
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 60554267
N-(3-chlorophenyl)-4-(3-hydroxyphenyl)piperazine-1-carboxamide
CID 78819248
4-(3-chlorophenyl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 6467004
ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 47040792

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 52626615) is ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2s1.
What is the InChIKey of ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is WQIYABBDIRZLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-2-29-21(27)20-13-15-12-17(6-7-19(15)30-20)24-22(28)26-10-8-25(9-11-26)18-5-3-4-16(23)14-18/h3-7,12-14H,2,8-11H2,1H3,(H,24,28).
What are the key properties of ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 443.96 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 52626615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).