methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate

C15H15ClN2O3S2 — CID 17371452

IUPACmethyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)N3CCOCC3)ccc2c1Cl
InChIInChI=1S/C15H15ClN2O3S2/c1-20-14(19)13-12(16)10-3-2-9(8-11(10)23-13)17-15(22)18-4-6-21-7-5-18/h2-3,8H,4-7H2,1H3,(H,17,22)
InChIKeyJZEJZGQFVBMNOE-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.37
Rot. Bonds2

About methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate (PubChem CID 17371452) has the molecular formula C15H15ClN2O3S2 and a molecular weight of 370.88 g/mol. Its IUPAC name is methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
PubChem CID17371452
Molecular FormulaC15H15ClN2O3S2
Molecular Weight370.88 g/mol
Exact Mass370.02
IUPAC Namemethyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)N3CCOCC3)ccc2c1Cl
InChIInChI=1S/C15H15ClN2O3S2/c1-20-14(19)13-12(16)10-3-2-9(8-11(10)23-13)17-15(22)18-4-6-21-7-5-18/h2-3,8H,4-7H2,1H3,(H,17,22)
InChIKeyJZEJZGQFVBMNOE-UHFFFAOYSA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.37
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-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 1298458
methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
CID 17270563
methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate
CID 19654982
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-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate (CID 17371452) is methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)N3CCOCC3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is JZEJZGQFVBMNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S2/c1-20-14(19)13-12(16)10-3-2-9(8-11(10)23-13)17-15(22)18-4-6-21-7-5-18/h2-3,8H,4-7H2,1H3,(H,17,22).
What are the key properties of methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 370.88 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 17371452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).