2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide

C24H25Cl2N3O4S — CID 130426648

IUPAC2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)N(Cc1ccc(C(=O)Nc2sc3c(Cl)c(O)c(Cl)cc3c2C(N)=O)cc1)C(C)=O
InChIInChI=1S/C24H25Cl2N3O4S/c1-5-24(3,4)29(12(2)30)11-13-6-8-14(9-7-13)22(33)28-23-17(21(27)32)15-10-16(25)19(31)18(26)20(15)34-23/h6-10,31H,5,11H2,1-4H3,(H2,27,32)(H,28,33)
InChIKeyZUKUQLLKRYNTGC-UHFFFAOYSA-N
MW522.45 g/mol
LogP5.80
Rot. Bonds7

About 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide

2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide (PubChem CID 130426648) has the molecular formula C24H25Cl2N3O4S and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide
PubChem CID130426648
Molecular FormulaC24H25Cl2N3O4S
Molecular Weight522.45 g/mol
Exact Mass521.09
IUPAC Name2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)N(Cc1ccc(C(=O)Nc2sc3c(Cl)c(O)c(Cl)cc3c2C(N)=O)cc1)C(C)=O
InChIInChI=1S/C24H25Cl2N3O4S/c1-5-24(3,4)29(12(2)30)11-13-6-8-14(9-7-13)22(33)28-23-17(21(27)32)15-10-16(25)19(31)18(26)20(15)34-23/h6-10,31H,5,11H2,1-4H3,(H2,27,32)(H,28,33)
InChIKeyZUKUQLLKRYNTGC-UHFFFAOYSA-N
XLogP5.80
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
CID 130406524
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-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate
CID 145365495
2-benzamido-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxamide
CID 167713872
7-chloro-2-[(3-fluorobenzoyl)amino]-6-hydroxy-1-benzothiophene-3-carboxamide
CID 69449677
1-N,4-N-bis(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)benzene-1,4-dicarboxamide
CID 3575474
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
CID 130426684
2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470563
6-(2-aminoethoxy)-5,7-dichloro-2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxamide;hydrochloride
CID 69450421
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide (CID 130426648) is 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide is CCC(C)(C)N(Cc1ccc(C(=O)Nc2sc3c(Cl)c(O)c(Cl)cc3c2C(N)=O)cc1)C(C)=O.
What is the InChIKey of 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide?
The InChIKey is ZUKUQLLKRYNTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4S/c1-5-24(3,4)29(12(2)30)11-13-6-8-14(9-7-13)22(33)28-23-17(21(27)32)15-10-16(25)19(31)18(26)20(15)34-23/h6-10,31H,5,11H2,1-4H3,(H2,27,32)(H,28,33).
What are the key properties of 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide?
2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide has a molecular weight of 522.45 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 130426648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).