N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide

C31H35N5O3S — CID 11960264

IUPACN-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccc3)C(=O)NCCN3CCOCC3)cc2s1
InChIInChI=1S/C31H35N5O3S/c32-25-8-4-5-9-26(25)35-30(37)28-20-23-10-11-24(21-27(23)40-28)29(33-13-12-22-6-2-1-3-7-22)31(38)34-14-15-36-16-18-39-19-17-36/h1-11,20-21,29,33H,12-19,32H2,(H,34,38)(H,35,37)
InChIKeyYXSLUMKKLSJPHR-UHFFFAOYSA-N
MW557.72 g/mol
LogP4.06
Rot. Bonds11

About N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960264) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960264
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC NameN-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccc3)C(=O)NCCN3CCOCC3)cc2s1
InChIInChI=1S/C31H35N5O3S/c32-25-8-4-5-9-26(25)35-30(37)28-20-23-10-11-24(21-27(23)40-28)29(33-13-12-22-6-2-1-3-7-22)31(38)34-14-15-36-16-18-39-19-17-36/h1-11,20-21,29,33H,12-19,32H2,(H,34,38)(H,35,37)
InChIKeyYXSLUMKKLSJPHR-UHFFFAOYSA-N
XLogP4.06
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 10166998
N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 46236396
6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46236647
6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46236796
6-methyl-N-[1-[[(2S)-5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237296
CID 122196547
CID 122196547
N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 11671674
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960265
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-methoxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960366
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(2-hydroxyethylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960367
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960484
N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 23625320

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 11960264) is N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide is Nc1ccccc1NC(=O)c1cc2ccc(C(NCCc3ccccc3)C(=O)NCCN3CCOCC3)cc2s1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YXSLUMKKLSJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c32-25-8-4-5-9-26(25)35-30(37)28-20-23-10-11-24(21-27(23)40-28)29(33-13-12-22-6-2-1-3-7-22)31(38)34-14-15-36-16-18-39-19-17-36/h1-11,20-21,29,33H,12-19,32H2,(H,34,38)(H,35,37).
What are the key properties of N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).