N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide

C30H30N2O4S — CID 59041827

IUPACN-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccs2)cc(C)c1Oc1ccc(O)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H30N2O4S/c1-18-15-22(31-29(35)26-7-6-14-37-26)16-19(2)27(18)36-23-12-13-25(33)24(17-23)32-28(34)20-8-10-21(11-9-20)30(3,4)5/h6-17,33H,1-5H3,(H,31,35)(H,32,34)
InChIKeyBEODCYHYDUQZJS-UHFFFAOYSA-N
MW514.65 g/mol
LogP7.66
Rot. Bonds6

About N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide

N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide (PubChem CID 59041827) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide
PubChem CID59041827
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC NameN-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccs2)cc(C)c1Oc1ccc(O)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H30N2O4S/c1-18-15-22(31-29(35)26-7-6-14-37-26)16-19(2)27(18)36-23-12-13-25(33)24(17-23)32-28(34)20-8-10-21(11-9-20)30(3,4)5/h6-17,33H,1-5H3,(H,31,35)(H,32,34)
InChIKeyBEODCYHYDUQZJS-UHFFFAOYSA-N
XLogP7.66
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-methoxybenzoyl)amino]-2-methylphenyl]thiophene-2-carboxamide
CID 9324777
N-[4-[[4-methoxy-2-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 2972176
5-[[4-(thiophene-2-carbonylamino)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 17296915
2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10274703
N-[4-methyl-3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 838783
N-(3-hydroxy-4-methylphenyl)thiophene-2-carboxamide
CID 64794383
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
N-[5-[(4-methoxybenzoyl)amino]-4-methyl-2-pyridinyl]thiophene-2-carboxamide
CID 1449430
ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041638
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
N-[2-methoxy-4-[(4-propan-2-yloxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 3161512
N-(5-tert-butyl-2-hydroxyphenyl)-4-ethoxybenzamide
CID 27672955

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide (CID 59041827) is N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cccs2)cc(C)c1Oc1ccc(O)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide?
The InChIKey is BEODCYHYDUQZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-18-15-22(31-29(35)26-7-6-14-37-26)16-19(2)27(18)36-23-12-13-25(33)24(17-23)32-28(34)20-8-10-21(11-9-20)30(3,4)5/h6-17,33H,1-5H3,(H,31,35)(H,32,34).
What are the key properties of N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide?
N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 7.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 59041827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).