(3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone

C14H13BrO3S — CID 65279107

IUPAC(3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)c2sc(C)cc2Br)c1
InChIInChI=1S/C14H13BrO3S/c1-8-4-12(15)14(19-8)13(16)9-5-10(17-2)7-11(6-9)18-3/h4-7H,1-3H3
InChIKeyZQVLIPVRCBDVDJ-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.07
Rot. Bonds4

About (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone

(3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone (PubChem CID 65279107) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone
PubChem CID65279107
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name(3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)c2sc(C)cc2Br)c1
InChIInChI=1S/C14H13BrO3S/c1-8-4-12(15)14(19-8)13(16)9-5-10(17-2)7-11(6-9)18-3/h4-7H,1-3H3
InChIKeyZQVLIPVRCBDVDJ-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone (CID 65279107) is (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)c2sc(C)cc2Br)c1.
What is the InChIKey of (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone?
The InChIKey is ZQVLIPVRCBDVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-8-4-12(15)14(19-8)13(16)9-5-10(17-2)7-11(6-9)18-3/h4-7H,1-3H3.
What are the key properties of (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone?
(3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone has a molecular weight of 341.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 65279107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).