ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H23Cl2N3O4S3 — CID 19680057

IUPACethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)sc2c1CCCC2
InChIInChI=1S/C24H23Cl2N3O4S3/c1-2-33-23(30)21-19-5-3-4-6-20(19)35-22(21)28-24(34)27-16-7-9-18(10-8-16)36(31,32)29-17-12-14(25)11-15(26)13-17/h7-13,29H,2-6H2,1H3,(H2,27,28,34)
InChIKeyDXKAZIOIILXZOE-UHFFFAOYSA-N
MW584.57 g/mol
LogP6.72
Rot. Bonds7

About ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19680057) has the molecular formula C24H23Cl2N3O4S3 and a molecular weight of 584.57 g/mol. Its IUPAC name is ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19680057
Molecular FormulaC24H23Cl2N3O4S3
Molecular Weight584.57 g/mol
Exact Mass583.02
IUPAC Nameethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)sc2c1CCCC2
InChIInChI=1S/C24H23Cl2N3O4S3/c1-2-33-23(30)21-19-5-3-4-6-20(19)35-22(21)28-24(34)27-16-7-9-18(10-8-16)36(31,32)29-17-12-14(25)11-15(26)13-17/h7-13,29H,2-6H2,1H3,(H2,27,28,34)
InChIKeyDXKAZIOIILXZOE-UHFFFAOYSA-N
XLogP6.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2206945
methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19679065
ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25043879
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676838
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190
methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19680493
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19680057) is ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DXKAZIOIILXZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4S3/c1-2-33-23(30)21-19-5-3-4-6-20(19)35-22(21)28-24(34)27-16-7-9-18(10-8-16)36(31,32)29-17-12-14(25)11-15(26)13-17/h7-13,29H,2-6H2,1H3,(H2,27,28,34).
What are the key properties of ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 584.57 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19680057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).