methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate

C23H16Cl2N2O2S3 — CID 19677497

IUPACmethyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)Nc3ccccc3Sc3ccc(Cl)cc3)ccc2c1Cl
InChIInChI=1S/C23H16Cl2N2O2S3/c1-29-22(28)21-20(25)16-11-8-14(12-19(16)32-21)26-23(30)27-17-4-2-3-5-18(17)31-15-9-6-13(24)7-10-15/h2-12H,1H3,(H2,26,27,30)
InChIKeyNGPBCTIHZOLDFC-UHFFFAOYSA-N
MW519.50 g/mol
LogP7.95
Rot. Bonds5

About methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate (PubChem CID 19677497) has the molecular formula C23H16Cl2N2O2S3 and a molecular weight of 519.50 g/mol. Its IUPAC name is methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
PubChem CID19677497
Molecular FormulaC23H16Cl2N2O2S3
Molecular Weight519.50 g/mol
Exact Mass517.98
IUPAC Namemethyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)Nc3ccccc3Sc3ccc(Cl)cc3)ccc2c1Cl
InChIInChI=1S/C23H16Cl2N2O2S3/c1-29-22(28)21-20(25)16-11-8-14(12-19(16)32-21)26-23(30)27-17-4-2-3-5-18(17)31-15-9-6-13(24)7-10-15/h2-12H,1H3,(H2,26,27,30)
InChIKeyNGPBCTIHZOLDFC-UHFFFAOYSA-N
XLogP7.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 57.95
H-Bond Donors ≤ 52
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-[(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
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 19677462
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
CID 19677469
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea
CID 19677466
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 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
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-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate (CID 19677497) is methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)Nc3ccccc3Sc3ccc(Cl)cc3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is NGPBCTIHZOLDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O2S3/c1-29-22(28)21-20(25)16-11-8-14(12-19(16)32-21)26-23(30)27-17-4-2-3-5-18(17)31-15-9-6-13(24)7-10-15/h2-12H,1H3,(H2,26,27,30).
What are the key properties of methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 519.50 g/mol, XLogP of 7.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19677497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).