methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate

C18H14Cl2N2O2S2 — CID 19650060

IUPACmethyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NCc3ccccc3Cl)ccc2c1Cl
InChIInChI=1S/C18H14Cl2N2O2S2/c1-24-17(23)16-15(20)12-7-6-11(8-14(12)26-16)22-18(25)21-9-10-4-2-3-5-13(10)19/h2-8H,9H2,1H3,(H2,21,22,25)
InChIKeyDVDYWUCMVLQFIJ-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.48
Rot. Bonds4

About methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate (PubChem CID 19650060) has the molecular formula C18H14Cl2N2O2S2 and a molecular weight of 425.36 g/mol. Its IUPAC name is methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
PubChem CID19650060
Molecular FormulaC18H14Cl2N2O2S2
Molecular Weight425.36 g/mol
Exact Mass423.99
IUPAC Namemethyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NCc3ccccc3Cl)ccc2c1Cl
InChIInChI=1S/C18H14Cl2N2O2S2/c1-24-17(23)16-15(20)12-7-6-11(8-14(12)26-16)22-18(25)21-9-10-4-2-3-5-13(10)19/h2-8H,9H2,1H3,(H2,21,22,25)
InChIKeyDVDYWUCMVLQFIJ-UHFFFAOYSA-N
XLogP5.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
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 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2204642
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193
methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677497
methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4867278
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate (CID 19650060) is methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)NCc3ccccc3Cl)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is DVDYWUCMVLQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S2/c1-24-17(23)16-15(20)12-7-6-11(8-14(12)26-16)22-18(25)21-9-10-4-2-3-5-13(10)19/h2-8H,9H2,1H3,(H2,21,22,25).
What are the key properties of methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 425.36 g/mol, XLogP of 5.48, 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-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19650060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).