methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate

C18H19ClN2O4S2 — CID 1298458

IUPACmethyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)N3CCC4(CC3)OCCO4)ccc2c1Cl
InChIInChI=1S/C18H19ClN2O4S2/c1-23-16(22)15-14(19)12-3-2-11(10-13(12)27-15)20-17(26)21-6-4-18(5-7-21)24-8-9-25-18/h2-3,10H,4-9H2,1H3,(H,20,26)
InChIKeyWZEKQMCLIRCYQP-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.88
Rot. Bonds2

About methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate (PubChem CID 1298458) has the molecular formula C18H19ClN2O4S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate
PubChem CID1298458
Molecular FormulaC18H19ClN2O4S2
Molecular Weight426.95 g/mol
Exact Mass426.05
IUPAC Namemethyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)N3CCC4(CC3)OCCO4)ccc2c1Cl
InChIInChI=1S/C18H19ClN2O4S2/c1-23-16(22)15-14(19)12-3-2-11(10-13(12)27-15)20-17(26)21-6-4-18(5-7-21)24-8-9-25-18/h2-3,10H,4-9H2,1H3,(H,20,26)
InChIKeyWZEKQMCLIRCYQP-UHFFFAOYSA-N
XLogP3.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-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-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 17371452
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 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
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-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
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
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate (CID 1298458) is methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)N3CCC4(CC3)OCCO4)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is WZEKQMCLIRCYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S2/c1-23-16(22)15-14(19)12-3-2-11(10-13(12)27-15)20-17(26)21-6-4-18(5-7-21)24-8-9-25-18/h2-3,10H,4-9H2,1H3,(H,20,26).
What are the key properties of methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 426.95 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 1298458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).