N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide

C24H21N3O3S — CID 68697079

IUPACN-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CC(=O)Nc2ccc3sc(C(=O)Nc4ccccc4N)cc3c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-30-18-9-6-15(7-10-18)12-23(28)26-17-8-11-21-16(13-17)14-22(31-21)24(29)27-20-5-3-2-4-19(20)25/h2-11,13-14H,12,25H2,1H3,(H,26,28)(H,27,29)
InChIKeyBOOPNMOIWWJGHS-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.93
Rot. Bonds6

About N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide (PubChem CID 68697079) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide
PubChem CID68697079
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CC(=O)Nc2ccc3sc(C(=O)Nc4ccccc4N)cc3c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-30-18-9-6-15(7-10-18)12-23(28)26-17-8-11-21-16(13-17)14-22(31-21)24(29)27-20-5-3-2-4-19(20)25/h2-11,13-14H,12,25H2,1H3,(H,26,28)(H,27,29)
InChIKeyBOOPNMOIWWJGHS-UHFFFAOYSA-N
XLogP4.93
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-5-yl]oxy]acetic acid
CID 10427468
5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11855386
5-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylic acid
CID 146088464
N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960262
methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28558079
5-amino-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 61092431
N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27844583
N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 68700472
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46424949
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
N-(2-aminophenyl)-2-(4-ethoxyphenyl)acetamide
CID 28866981

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide (CID 68697079) is N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide is COc1ccc(CC(=O)Nc2ccc3sc(C(=O)Nc4ccccc4N)cc3c2)cc1.
What is the InChIKey of N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide?
The InChIKey is BOOPNMOIWWJGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-30-18-9-6-15(7-10-18)12-23(28)26-17-8-11-21-16(13-17)14-22(31-21)24(29)27-20-5-3-2-4-19(20)25/h2-11,13-14H,12,25H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 68697079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).