N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide

C20H19BrN2O3S — CID 24588444

IUPACN-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H19BrN2O3S/c21-16-5-3-14(4-6-16)18-8-7-17(26-18)12-23-19(24)2-1-10-22-20(25)15-9-11-27-13-15/h3-9,11,13H,1-2,10,12H2,(H,22,25)(H,23,24)
InChIKeyPCRCOLWJWNKJTJ-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.60
Rot. Bonds8

About N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 24588444) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID24588444
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC NameN-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H19BrN2O3S/c21-16-5-3-14(4-6-16)18-8-7-17(26-18)12-23-19(24)2-1-10-22-20(25)15-9-11-27-13-15/h3-9,11,13H,1-2,10,12H2,(H,22,25)(H,23,24)
InChIKeyPCRCOLWJWNKJTJ-UHFFFAOYSA-N
XLogP4.60
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.60
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-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 24588409
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638
3-(2-bromophenyl)-N-[(5-thiophen-3-ylfuran-2-yl)methyl]propanamide
CID 126854811
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 24588403
N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide
CID 18154527
N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 78802835
N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methylbenzamide
CID 9204101

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide (CID 24588444) is N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is PCRCOLWJWNKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c21-16-5-3-14(4-6-16)18-8-7-17(26-18)12-23-19(24)2-1-10-22-20(25)15-9-11-27-13-15/h3-9,11,13H,1-2,10,12H2,(H,22,25)(H,23,24).
What are the key properties of N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 447.35 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 24588444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).