methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate

C22H19ClF3N3O2S2 — CID 19654982

IUPACmethyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1Cl
InChIInChI=1S/C22H19ClF3N3O2S2/c1-31-20(30)19-18(23)16-6-5-14(12-17(16)33-19)27-21(32)29-9-7-28(8-10-29)15-4-2-3-13(11-15)22(24,25)26/h2-6,11-12H,7-10H2,1H3,(H,27,32)
InChIKeyORUYUOLQQIVEIL-UHFFFAOYSA-N
MW513.99 g/mol
LogP5.88
Rot. Bonds3

About methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19654982) has the molecular formula C22H19ClF3N3O2S2 and a molecular weight of 513.99 g/mol. Its IUPAC name is methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19654982
Molecular FormulaC22H19ClF3N3O2S2
Molecular Weight513.99 g/mol
Exact Mass513.06
IUPAC Namemethyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1Cl
InChIInChI=1S/C22H19ClF3N3O2S2/c1-31-20(30)19-18(23)16-6-5-14(12-17(16)33-19)27-21(32)29-9-7-28(8-10-29)15-4-2-3-13(11-15)22(24,25)26/h2-6,11-12H,7-10H2,1H3,(H,27,32)
InChIKeyORUYUOLQQIVEIL-UHFFFAOYSA-N
XLogP5.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
CID 17270563
methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 17371452
methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 1298458
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2204642
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312667

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate (CID 19654982) is methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is ORUYUOLQQIVEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2S2/c1-31-20(30)19-18(23)16-6-5-14(12-17(16)33-19)27-21(32)29-9-7-28(8-10-29)15-4-2-3-13(11-15)22(24,25)26/h2-6,11-12H,7-10H2,1H3,(H,27,32).
What are the key properties of methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 513.99 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19654982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).