(5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone

C12H10BrClO2S — CID 80531550

IUPAC(5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)c2cc(Cl)c(Br)s2)c1C
InChIInChI=1S/C12H10BrClO2S/c1-5-6(2)16-7(3)10(5)11(15)9-4-8(14)12(13)17-9/h4H,1-3H3
InChIKeyKTMLGCBUYHPCKU-UHFFFAOYSA-N
MW333.63 g/mol
LogP4.91
Rot. Bonds2

About (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone

(5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone (PubChem CID 80531550) has the molecular formula C12H10BrClO2S and a molecular weight of 333.63 g/mol. Its IUPAC name is (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name(5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone
PubChem CID80531550
Molecular FormulaC12H10BrClO2S
Molecular Weight333.63 g/mol
Exact Mass331.93
IUPAC Name(5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)c2cc(Cl)c(Br)s2)c1C
InChIInChI=1S/C12H10BrClO2S/c1-5-6(2)16-7(3)10(5)11(15)9-4-8(14)12(13)17-9/h4H,1-3H3
InChIKeyKTMLGCBUYHPCKU-UHFFFAOYSA-N
XLogP4.91
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.63
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone (CID 80531550) is (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone.
What is the SMILES notation for (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The canonical SMILES for (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone is Cc1oc(C)c(C(=O)c2cc(Cl)c(Br)s2)c1C.
What is the InChIKey of (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The InChIKey is KTMLGCBUYHPCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClO2S/c1-5-6(2)16-7(3)10(5)11(15)9-4-8(14)12(13)17-9/h4H,1-3H3.
What are the key properties of (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
(5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone has a molecular weight of 333.63 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone is sourced from PubChem (CID 80531550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).