N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide

C13H12Br2N2O2S — CID 80536847

IUPACN-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide
SMILESNc1ccc(C(O)CNC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C13H12Br2N2O2S/c14-9-5-11(20-12(9)15)13(19)17-6-10(18)7-1-3-8(16)4-2-7/h1-5,10,18H,6,16H2,(H,17,19)
InChIKeyGWEBQTANFHOWCU-UHFFFAOYSA-N
MW420.13 g/mol
LogP3.32
Rot. Bonds4

About N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide

N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide (PubChem CID 80536847) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide
PubChem CID80536847
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC NameN-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide
SMILESNc1ccc(C(O)CNC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C13H12Br2N2O2S/c14-9-5-11(20-12(9)15)13(19)17-6-10(18)7-1-3-8(16)4-2-7/h1-5,10,18H,6,16H2,(H,17,19)
InChIKeyGWEBQTANFHOWCU-UHFFFAOYSA-N
XLogP3.32
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenyl)-2-hydroxyethyl]-5-methylthiophene-2-carboxamide
CID 43461437
(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833654
N-(4-aminophenyl)-4,5-dibromothiophene-2-carboxamide
CID 78984489
4,5-dibromo-N-[2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 112726725
N-(2-amino-2-oxoethyl)-4,5-dibromothiophene-2-carboxamide
CID 60668533
N-[2-(4-aminophenyl)-2-hydroxyethyl]acetamide
CID 43461402
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,4-difluorobenzamide
CID 43461442
N-(3-aminopropyl)-4,5-dibromothiophene-2-carboxamide
CID 80537023
2-N,5-N-bis[2-hydroxy-2-(4-methylphenyl)ethyl]thiophene-2,5-dicarboxamide
CID 112827264
4,5-dibromo-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19205118
3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid
CID 81064342
4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide
CID 80536714

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide (CID 80536847) is N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide is Nc1ccc(C(O)CNC(=O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide?
The InChIKey is GWEBQTANFHOWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c14-9-5-11(20-12(9)15)13(19)17-6-10(18)7-1-3-8(16)4-2-7/h1-5,10,18H,6,16H2,(H,17,19).
What are the key properties of N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide?
N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide has a molecular weight of 420.13 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)-2-hydroxyethyl]-4,5-dibromothiophene-2-carboxamide is sourced from PubChem (CID 80536847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).