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

C17H20ClN3O2S2 — CID 17270563

IUPACmethyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCN1CCN(C(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)CC1
InChIInChI=1S/C17H20ClN3O2S2/c1-3-20-6-8-21(9-7-20)17(24)19-11-4-5-12-13(10-11)25-15(14(12)18)16(22)23-2/h4-5,10H,3,6-9H2,1-2H3,(H,19,24)
InChIKeyGOIZFQZWMONQRO-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.68
Rot. Bonds3

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

methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 17270563) has the molecular formula C17H20ClN3O2S2 and a molecular weight of 397.95 g/mol. Its IUPAC name is methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID17270563
Molecular FormulaC17H20ClN3O2S2
Molecular Weight397.95 g/mol
Exact Mass397.07
IUPAC Namemethyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCN1CCN(C(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)CC1
InChIInChI=1S/C17H20ClN3O2S2/c1-3-20-6-8-21(9-7-20)17(24)19-11-4-5-12-13(10-11)25-15(14(12)18)16(22)23-2/h4-5,10H,3,6-9H2,1-2H3,(H,19,24)
InChIKeyGOIZFQZWMONQRO-UHFFFAOYSA-N
XLogP3.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.68
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

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
methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate
CID 19654982
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191
methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4867278
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19675605

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate (CID 17270563) is methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate is CCN1CCN(C(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)CC1.
What is the InChIKey of methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is GOIZFQZWMONQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S2/c1-3-20-6-8-21(9-7-20)17(24)19-11-4-5-12-13(10-11)25-15(14(12)18)16(22)23-2/h4-5,10H,3,6-9H2,1-2H3,(H,19,24).
What are the key properties of methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 397.95 g/mol, XLogP of 3.68, 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-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 17270563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).