methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate

C19H25ClN2O2S2 — CID 19652267

IUPACmethyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NC(C)(C)CC(C)(C)C)ccc2c1Cl
InChIInChI=1S/C19H25ClN2O2S2/c1-18(2,3)10-19(4,5)22-17(25)21-11-7-8-12-13(9-11)26-15(14(12)20)16(23)24-6/h7-9H,10H2,1-6H3,(H2,21,22,25)
InChIKeyWLUPEWZBPZXQGR-UHFFFAOYSA-N
MW413.01 g/mol
LogP5.84
Rot. Bonds4

About methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate (PubChem CID 19652267) has the molecular formula C19H25ClN2O2S2 and a molecular weight of 413.01 g/mol. Its IUPAC name is methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
PubChem CID19652267
Molecular FormulaC19H25ClN2O2S2
Molecular Weight413.01 g/mol
Exact Mass412.10
IUPAC Namemethyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NC(C)(C)CC(C)(C)C)ccc2c1Cl
InChIInChI=1S/C19H25ClN2O2S2/c1-18(2,3)10-19(4,5)22-17(25)21-11-7-8-12-13(9-11)26-15(14(12)20)16(23)24-6/h7-9H,10H2,1-6H3,(H2,21,22,25)
InChIKeyWLUPEWZBPZXQGR-UHFFFAOYSA-N
XLogP5.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-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-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193
methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2204642
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
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate (CID 19652267) is methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)NC(C)(C)CC(C)(C)C)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is WLUPEWZBPZXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2S2/c1-18(2,3)10-19(4,5)22-17(25)21-11-7-8-12-13(9-11)26-15(14(12)20)16(23)24-6/h7-9H,10H2,1-6H3,(H2,21,22,25).
What are the key properties of methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 413.01 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19652267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).