N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide

C18H22N2O3S — CID 29265430

IUPACN-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CCNC(=O)c2ccsc2)c1
InChIInChI=1S/C18H22N2O3S/c1-18(2,3)13-4-5-15(21)14(10-13)20-16(22)6-8-19-17(23)12-7-9-24-11-12/h4-5,7,9-11,21H,6,8H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyMIZJDNKFNAUPBE-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.51
Rot. Bonds5

About N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide

N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 29265430) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide
PubChem CID29265430
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CCNC(=O)c2ccsc2)c1
InChIInChI=1S/C18H22N2O3S/c1-18(2,3)13-4-5-15(21)14(10-13)20-16(22)6-8-19-17(23)12-7-9-24-11-12/h4-5,7,9-11,21H,6,8H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyMIZJDNKFNAUPBE-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[3-(naphthalen-1-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30268724
N-[3-(2,4-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 17499617
N-[3-(2,5-dibromoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 39166512
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid
CID 61263000
N-[3-[2-(dimethylsulfamoyl)anilino]-3-oxopropyl]thiophene-3-carboxamide
CID 55984716
N-(5-tert-butyl-2-hydroxyphenyl)pentanamide
CID 29265334
N-(5-tert-butyl-2-hydroxyphenyl)-4-methoxybutanamide
CID 47266829
N-[3-[(4-methyl-2-pyridinyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 18106915
N-[3-[2-(ethoxymethyl)anilino]-3-oxopropyl]thiophene-3-carboxamide
CID 86821772
N-[3-(2,6-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 78802763

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide (CID 29265430) is N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide is CC(C)(C)c1ccc(O)c(NC(=O)CCNC(=O)c2ccsc2)c1.
What is the InChIKey of N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is MIZJDNKFNAUPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-18(2,3)13-4-5-15(21)14(10-13)20-16(22)6-8-19-17(23)12-7-9-24-11-12/h4-5,7,9-11,21H,6,8H2,1-3H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide?
N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 29265430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).