5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide

C17H12Cl2N2O4S — CID 130406524

IUPAC5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(CO)cc2)sc2c(Cl)c(O)c(Cl)cc12
InChIInChI=1S/C17H12Cl2N2O4S/c18-10-5-9-11(15(20)24)17(26-14(9)12(19)13(10)23)21-16(25)8-3-1-7(6-22)2-4-8/h1-5,22-23H,6H2,(H2,20,24)(H,21,25)
InChIKeyHGNBODARMMLVAT-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.76
Rot. Bonds4

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

5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide (PubChem CID 130406524) has the molecular formula C17H12Cl2N2O4S and a molecular weight of 411.27 g/mol. Its IUPAC name is 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
PubChem CID130406524
Molecular FormulaC17H12Cl2N2O4S
Molecular Weight411.27 g/mol
Exact Mass409.99
IUPAC Name5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(CO)cc2)sc2c(Cl)c(O)c(Cl)cc12
InChIInChI=1S/C17H12Cl2N2O4S/c18-10-5-9-11(15(20)24)17(26-14(9)12(19)13(10)23)21-16(25)8-3-1-7(6-22)2-4-8/h1-5,22-23H,6H2,(H2,20,24)(H,21,25)
InChIKeyHGNBODARMMLVAT-UHFFFAOYSA-N
XLogP3.76
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[[acetyl(2-methylbutan-2-yl)amino]methyl]benzoyl]amino]-5,7-dichloro-6-hydroxy-1-benzothiophene-3-carboxamide
CID 130426648
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
7-chloro-2-[(3-fluorobenzoyl)amino]-6-hydroxy-1-benzothiophene-3-carboxamide
CID 69449677
7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
CID 130426684
6-(2-aminoethoxy)-5,7-dichloro-2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxamide;hydrochloride
CID 69450421
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-benzamido-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxamide
CID 167713872
4-(chloromethyl)-N-(3,5-dichloro-4-hydroxyphenyl)benzamide
CID 107679537
1-N,4-N-bis(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)benzene-1,4-dicarboxamide
CID 3575474
4-methyl-N-(2,3,5-trichloro-4-hydroxyphenyl)benzamide
CID 5209648
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The IUPAC name of 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide (CID 130406524) is 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc(CO)cc2)sc2c(Cl)c(O)c(Cl)cc12.
What is the InChIKey of 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The InChIKey is HGNBODARMMLVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4S/c18-10-5-9-11(15(20)24)17(26-14(9)12(19)13(10)23)21-16(25)8-3-1-7(6-22)2-4-8/h1-5,22-23H,6H2,(H2,20,24)(H,21,25).
What are the key properties of 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide has a molecular weight of 411.27 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 130406524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).