N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide

C19H23BrN2O4S — CID 32623799

IUPACN-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)CCCNC(=O)c2ccsc2)cc1OC
InChIInChI=1S/C19H23BrN2O4S/c1-25-16-10-13(15(20)11-17(16)26-2)5-8-21-18(23)4-3-7-22-19(24)14-6-9-27-12-14/h6,9-12H,3-5,7-8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPJBHKGPNXKSXIL-UHFFFAOYSA-N
MW455.37 g/mol
LogP3.40
Rot. Bonds10

About N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 32623799) has the molecular formula C19H23BrN2O4S and a molecular weight of 455.37 g/mol. Its IUPAC name is N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID32623799
Molecular FormulaC19H23BrN2O4S
Molecular Weight455.37 g/mol
Exact Mass454.06
IUPAC NameN-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)CCCNC(=O)c2ccsc2)cc1OC
InChIInChI=1S/C19H23BrN2O4S/c1-25-16-10-13(15(20)11-17(16)26-2)5-8-21-18(23)4-3-7-22-19(24)14-6-9-27-12-14/h6,9-12H,3-5,7-8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPJBHKGPNXKSXIL-UHFFFAOYSA-N
XLogP3.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
N-[4-(2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17498578
3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
CID 2071413
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-difluorobenzamide
CID 9247147
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-(2-ethoxyphenoxy)butanamide
CID 24506331
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24551293
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 38162912
N-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 24637880

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide (CID 32623799) is N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide is COc1cc(Br)c(CCNC(=O)CCCNC(=O)c2ccsc2)cc1OC.
What is the InChIKey of N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is PJBHKGPNXKSXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4S/c1-25-16-10-13(15(20)11-17(16)26-2)5-8-21-18(23)4-3-7-22-19(24)14-6-9-27-12-14/h6,9-12H,3-5,7-8H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 455.37 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 32623799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).