5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide

C16H18Br2N2O2S2 — CID 4989136

IUPAC5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide
SMILESO=C(NCCCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C16H18Br2N2O2S2/c17-13-7-5-11(23-13)15(21)19-9-3-1-2-4-10-20-16(22)12-6-8-14(18)24-12/h5-8H,1-4,9-10H2,(H,19,21)(H,20,22)
InChIKeyRBEXDJOVPFVOLD-UHFFFAOYSA-N
MW494.27 g/mol
LogP5.05
Rot. Bonds9

About 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide

5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide (PubChem CID 4989136) has the molecular formula C16H18Br2N2O2S2 and a molecular weight of 494.27 g/mol. Its IUPAC name is 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide
PubChem CID4989136
Molecular FormulaC16H18Br2N2O2S2
Molecular Weight494.27 g/mol
Exact Mass491.92
IUPAC Name5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide
SMILESO=C(NCCCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C16H18Br2N2O2S2/c17-13-7-5-11(23-13)15(21)19-9-3-1-2-4-10-20-16(22)12-6-8-14(18)24-12/h5-8H,1-4,9-10H2,(H,19,21)(H,20,22)
InChIKeyRBEXDJOVPFVOLD-UHFFFAOYSA-N
XLogP5.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.27
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide (CID 4989136) is 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide is O=C(NCCCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide?
The InChIKey is RBEXDJOVPFVOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2O2S2/c17-13-7-5-11(23-13)15(21)19-9-3-1-2-4-10-20-16(22)12-6-8-14(18)24-12/h5-8H,1-4,9-10H2,(H,19,21)(H,20,22).
What are the key properties of 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide?
5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide has a molecular weight of 494.27 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide is sourced from PubChem (CID 4989136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).