5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide

C16H9Cl3FN3O3S — CID 118975311

IUPAC5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(F)c(Cl)c2)sc2c(Cl)c(O)c(Cl)cc12
InChIInChI=1S/C16H9Cl3FN3O3S/c17-7-3-5(1-2-9(7)20)22-16(26)23-15-10(14(21)25)6-4-8(18)12(24)11(19)13(6)27-15/h1-4,24H,(H2,21,25)(H2,22,23,26)
InChIKeyCTKCEURHSZODII-UHFFFAOYSA-N
MW448.69 g/mol
LogP5.45
Rot. Bonds3

About 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide

5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide (PubChem CID 118975311) has the molecular formula C16H9Cl3FN3O3S and a molecular weight of 448.69 g/mol. Its IUPAC name is 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide
PubChem CID118975311
Molecular FormulaC16H9Cl3FN3O3S
Molecular Weight448.69 g/mol
Exact Mass446.94
IUPAC Name5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(F)c(Cl)c2)sc2c(Cl)c(O)c(Cl)cc12
InChIInChI=1S/C16H9Cl3FN3O3S/c17-7-3-5(1-2-9(7)20)22-16(26)23-15-10(14(21)25)6-4-8(18)12(24)11(19)13(6)27-15/h1-4,24H,(H2,21,25)(H2,22,23,26)
InChIKeyCTKCEURHSZODII-UHFFFAOYSA-N
XLogP5.45
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-acetamido-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide
CID 118975317
5,7-dichloro-6-hydroxy-2-(methylamino)-1-benzothiophene-3-carboxamide;methanol
CID 145365471
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69444849
5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
CID 130406524
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyphenyl)urea
CID 108871538
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
1-[3-(1-aminoethyl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 61340020
3-amino-2-chloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 112574586
1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 66681338
7-chloro-2-[(3-fluorobenzoyl)amino]-6-hydroxy-1-benzothiophene-3-carboxamide
CID 69449677
1-(3-bromo-4-methylphenyl)-3-(3-chloro-4-fluorophenyl)urea
CID 108991868

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide?
The IUPAC name of 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide (CID 118975311) is 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(F)c(Cl)c2)sc2c(Cl)c(O)c(Cl)cc12.
What is the InChIKey of 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide?
The InChIKey is CTKCEURHSZODII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3FN3O3S/c17-7-3-5(1-2-9(7)20)22-16(26)23-15-10(14(21)25)6-4-8(18)12(24)11(19)13(6)27-15/h1-4,24H,(H2,21,25)(H2,22,23,26).
What are the key properties of 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide?
5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide has a molecular weight of 448.69 g/mol, XLogP of 5.45, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 118975311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).