ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate

C22H23N3O3S — CID 118721089

IUPACethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccccc4)CC3)ccc2o1
InChIInChI=1S/C22H23N3O3S/c1-2-27-21(26)20-15-16-14-18(8-9-19(16)28-20)24-10-12-25(13-11-24)22(29)23-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13H2,1H3,(H,23,29)
InChIKeyXJDBQBUNNKLDLH-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.13
Rot. Bonds4

About ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 118721089) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID118721089
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nameethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccccc4)CC3)ccc2o1
InChIInChI=1S/C22H23N3O3S/c1-2-27-21(26)20-15-16-14-18(8-9-19(16)28-20)24-10-12-25(13-11-24)22(29)23-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13H2,1H3,(H,23,29)
InChIKeyXJDBQBUNNKLDLH-UHFFFAOYSA-N
XLogP4.13
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118710630
ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118710572
ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118710581
ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 43076440
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
ethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19654623
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide
CID 17091686
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 118721089) is ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccccc4)CC3)ccc2o1.
What is the InChIKey of ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is XJDBQBUNNKLDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-27-21(26)20-15-16-14-18(8-9-19(16)28-20)24-10-12-25(13-11-24)22(29)23-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13H2,1H3,(H,23,29).
What are the key properties of ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118721089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).