methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate

C20H23ClN2O2S2 — CID 19651497

IUPACmethyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NC(C)C3CC4CCC3C4)ccc2c1Cl
InChIInChI=1S/C20H23ClN2O2S2/c1-10(15-8-11-3-4-12(15)7-11)22-20(26)23-13-5-6-14-16(9-13)27-18(17(14)21)19(24)25-2/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H2,22,23,26)
InChIKeyFMPKPKYZTUIPNG-UHFFFAOYSA-N
MW423.00 g/mol
LogP5.45
Rot. Bonds4

About methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate

methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19651497) has the molecular formula C20H23ClN2O2S2 and a molecular weight of 423.00 g/mol. Its IUPAC name is methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19651497
Molecular FormulaC20H23ClN2O2S2
Molecular Weight423.00 g/mol
Exact Mass422.09
IUPAC Namemethyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NC(C)C3CC4CCC3C4)ccc2c1Cl
InChIInChI=1S/C20H23ClN2O2S2/c1-10(15-8-11-3-4-12(15)7-11)22-20(26)23-13-5-6-14-16(9-13)27-18(17(14)21)19(24)25-2/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H2,22,23,26)
InChIKeyFMPKPKYZTUIPNG-UHFFFAOYSA-N
XLogP5.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4681139
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 98689879
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19651469
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 98222139
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228227
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228228
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 17371452

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate (CID 19651497) is methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)NC(C)C3CC4CCC3C4)ccc2c1Cl.
What is the InChIKey of methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is FMPKPKYZTUIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S2/c1-10(15-8-11-3-4-12(15)7-11)22-20(26)23-13-5-6-14-16(9-13)27-18(17(14)21)19(24)25-2/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 423.00 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19651497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).