N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide

C26H28N2O3S — CID 69318429

IUPACN-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccsc1)C(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H28N2O3S/c1-19(29)9-4-2-7-14-24(28-25(30)22-15-16-32-18-22)26(31)27-23-13-8-12-21(17-23)20-10-5-3-6-11-20/h3,5-6,8,10-13,15-18,24H,2,4,7,9,14H2,1H3,(H,27,31)(H,28,30)/t24-/m0/s1
InChIKeyRGOAVVLFWHLQMO-DEOSSOPVSA-N
MW448.59 g/mol
LogP5.69
Rot. Bonds11

About N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide

N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide (PubChem CID 69318429) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide
PubChem CID69318429
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccsc1)C(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H28N2O3S/c1-19(29)9-4-2-7-14-24(28-25(30)22-15-16-32-18-22)26(31)27-23-13-8-12-21(17-23)20-10-5-3-6-11-20/h3,5-6,8,10-13,15-18,24H,2,4,7,9,14H2,1H3,(H,27,31)(H,28,30)/t24-/m0/s1
InChIKeyRGOAVVLFWHLQMO-DEOSSOPVSA-N
XLogP5.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide
CID 69318533
(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
2-benzamido-N'-nitroso-N-phenyloctanediamide
CID 163993312
(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide
CID 69319568
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
(2S)-N-(3-acetylphenyl)-2-(4-methylpentanoylamino)-8-oxodecanamide
CID 69320613
(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid
CID 58840912
N'-hydroxy-N-phenyl-2-(thiophene-2-carbonylamino)octanediamide
CID 23557354
N-(4-phenylbutan-2-yl)thiophene-3-carboxamide
CID 78803823
(2S)-2-(thiophene-3-carbonylamino)pentanoic acid
CID 107564268
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide (CID 69318429) is N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide is CC(=O)CCCCC[C@H](NC(=O)c1ccsc1)C(=O)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide?
The InChIKey is RGOAVVLFWHLQMO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19(29)9-4-2-7-14-24(28-25(30)22-15-16-32-18-22)26(31)27-23-13-8-12-21(17-23)20-10-5-3-6-11-20/h3,5-6,8,10-13,15-18,24H,2,4,7,9,14H2,1H3,(H,27,31)(H,28,30)/t24-/m0/s1.
What are the key properties of N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide?
N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 69318429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).