2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone

C17H10Br2N2O2S2 — CID 161498295

IUPAC2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone
SMILES[C-]#[N+]Cc1cc(C(=O)c2ccco2)sc1Br.[C-]#[N+]Cc1ccsc1Br
InChIInChI=1S/C11H6BrNO2S.C6H4BrNS/c1-13-6-7-5-9(16-11(7)12)10(14)8-3-2-4-15-8;1-8-4-5-2-3-9-6(5)7/h2-5H,6H2;2-3H,4H2
InChIKeyWGMRSISIJKWICG-UHFFFAOYSA-N
MW498.22 g/mol
LogP6.68
Rot. Bonds4

About 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone

2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone (PubChem CID 161498295) has the molecular formula C17H10Br2N2O2S2 and a molecular weight of 498.22 g/mol. Its IUPAC name is 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone
PubChem CID161498295
Molecular FormulaC17H10Br2N2O2S2
Molecular Weight498.22 g/mol
Exact Mass495.86
IUPAC Name2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone
SMILES[C-]#[N+]Cc1cc(C(=O)c2ccco2)sc1Br.[C-]#[N+]Cc1ccsc1Br
InChIInChI=1S/C11H6BrNO2S.C6H4BrNS/c1-13-6-7-5-9(16-11(7)12)10(14)8-3-2-4-15-8;1-8-4-5-2-3-9-6(5)7/h2-5H,6H2;2-3H,4H2
InChIKeyWGMRSISIJKWICG-UHFFFAOYSA-N
XLogP6.68
TPSA38.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.22
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone
CID 123617705
2-[2-(4-fluoro-2-hydroxyphenyl)-5-(furan-2-carbonyl)thiophen-3-yl]acetic acid
CID 118222105
furan-2-yl-(2-methylthiophen-3-yl)methanone
CID 102830703
[5-(2-aminoethyl)thiophen-2-yl]-(furan-2-yl)methanone;hydrobromide
CID 72716721
N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-2-(3-methylphenyl)acetamide
CID 90612127
2-(2-bromothiophen-3-yl)-1-(5-methylfuran-3-yl)ethanone
CID 131140639
2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate
CID 161020363
furan-2-yl(phosphanyl)methanone
CID 151549332
2-[2-(4-chlorophenyl)-5-(furan-2-carbonyl)thiophen-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 73051637
N-[(5-bromothiophen-3-yl)methyl]-N-methylfuran-2-carboxamide
CID 61394582
N-(3-bromothiophene-2-carbonyl)furan-2-carbohydrazide
CID 160707161
3-(furan-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108652917

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone?
The IUPAC name of 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone (CID 161498295) is 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone is [C-]#[N+]Cc1cc(C(=O)c2ccco2)sc1Br.[C-]#[N+]Cc1ccsc1Br.
What is the InChIKey of 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone?
The InChIKey is WGMRSISIJKWICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO2S.C6H4BrNS/c1-13-6-7-5-9(16-11(7)12)10(14)8-3-2-4-15-8;1-8-4-5-2-3-9-6(5)7/h2-5H,6H2;2-3H,4H2.
What are the key properties of 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone?
2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone has a molecular weight of 498.22 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 161498295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).