methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate

C25H20ClN3O4S2 — CID 2204642

IUPACmethyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NNC(=O)C(O)(c3ccccc3)c3ccccc3)ccc2c1Cl
InChIInChI=1S/C25H20ClN3O4S2/c1-33-22(30)21-20(26)18-13-12-17(14-19(18)35-21)27-24(34)29-28-23(31)25(32,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,32H,1H3,(H,28,31)(H2,27,29,34)
InChIKeyOHAMWJJPNTZMBB-UHFFFAOYSA-N
MW526.04 g/mol
LogP4.59
Rot. Bonds5

About methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate (PubChem CID 2204642) has the molecular formula C25H20ClN3O4S2 and a molecular weight of 526.04 g/mol. Its IUPAC name is methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
PubChem CID2204642
Molecular FormulaC25H20ClN3O4S2
Molecular Weight526.04 g/mol
Exact Mass525.06
IUPAC Namemethyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NNC(=O)C(O)(c3ccccc3)c3ccccc3)ccc2c1Cl
InChIInChI=1S/C25H20ClN3O4S2/c1-33-22(30)21-20(26)18-13-12-17(14-19(18)35-21)27-24(34)29-28-23(31)25(32,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,32H,1H3,(H,28,31)(H2,27,29,34)
InChIKeyOHAMWJJPNTZMBB-UHFFFAOYSA-N
XLogP4.59
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

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)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
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-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179
methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4867278
methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19675605

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate (CID 2204642) is methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)NNC(=O)C(O)(c3ccccc3)c3ccccc3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is OHAMWJJPNTZMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S2/c1-33-22(30)21-20(26)18-13-12-17(14-19(18)35-21)27-24(34)29-28-23(31)25(32,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,32H,1H3,(H,28,31)(H2,27,29,34).
What are the key properties of methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 526.04 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2204642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).