7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide

C24H23N3O3S — CID 130426684

IUPAC7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
SMILESC#Cc1c(O)ccc2c(C(N)=O)c(NC(=O)c3ccc(CN4CCCCC4)cc3)sc12
InChIInChI=1S/C24H23N3O3S/c1-2-17-19(28)11-10-18-20(22(25)29)24(31-21(17)18)26-23(30)16-8-6-15(7-9-16)14-27-12-4-3-5-13-27/h1,6-11,28H,3-5,12-14H2,(H2,25,29)(H,26,30)
InChIKeyDAJJJOMLXGVHTN-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.93
Rot. Bonds5

About 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide

7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide (PubChem CID 130426684) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
PubChem CID130426684
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
SMILESC#Cc1c(O)ccc2c(C(N)=O)c(NC(=O)c3ccc(CN4CCCCC4)cc3)sc12
InChIInChI=1S/C24H23N3O3S/c1-2-17-19(28)11-10-18-20(22(25)29)24(31-21(17)18)26-23(30)16-8-6-15(7-9-16)14-27-12-4-3-5-13-27/h1,6-11,28H,3-5,12-14H2,(H2,25,29)(H,26,30)
InChIKeyDAJJJOMLXGVHTN-UHFFFAOYSA-N
XLogP3.93
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide
CID 130426678
3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 53281808
4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide
CID 174503984
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 24668061
5,7-dichloro-6-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
CID 130406524
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-(3-methylbutan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 133249904
6-benzyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4558587
2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 53281785
N-(3-aminoquinoxalin-2-yl)-4-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 57395916
2-benzamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798225

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The IUPAC name of 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide (CID 130426684) is 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide is C#Cc1c(O)ccc2c(C(N)=O)c(NC(=O)c3ccc(CN4CCCCC4)cc3)sc12.
What is the InChIKey of 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The InChIKey is DAJJJOMLXGVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-17-19(28)11-10-18-20(22(25)29)24(31-21(17)18)26-23(30)16-8-6-15(7-9-16)14-27-12-4-3-5-13-27/h1,6-11,28H,3-5,12-14H2,(H2,25,29)(H,26,30).
What are the key properties of 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 130426684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).