(2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone

C14H12Br2O2S — CID 63491827

IUPAC(2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C14H12Br2O2S/c1-2-6-18-10-5-3-4-9(7-10)13(17)11-8-12(15)19-14(11)16/h3-5,7-8H,2,6H2,1H3
InChIKeyXALYCXJMAMQCAG-UHFFFAOYSA-N
MW404.12 g/mol
LogP5.29
Rot. Bonds5

About (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone

(2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone (PubChem CID 63491827) has the molecular formula C14H12Br2O2S and a molecular weight of 404.12 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone
PubChem CID63491827
Molecular FormulaC14H12Br2O2S
Molecular Weight404.12 g/mol
Exact Mass401.89
IUPAC Name(2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C14H12Br2O2S/c1-2-6-18-10-5-3-4-9(7-10)13(17)11-8-12(15)19-14(11)16/h3-5,7-8H,2,6H2,1H3
InChIKeyXALYCXJMAMQCAG-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.12
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dibromothiophen-3-yl)-(3-methoxyphenyl)methanone
CID 43344972
(3-bromo-2-fluorophenyl)-(3-propoxyphenyl)methanone
CID 106647344
(3-propoxyphenyl)-(3-propylphenyl)methanone
CID 115812256
(2,4-dichlorophenyl)-(3-propoxyphenyl)methanone
CID 63492692
(2,4-difluorophenyl)-(3-propoxyphenyl)methanone
CID 62920519
(2-chloro-3-pyridinyl)-(3-propoxyphenyl)methanone
CID 139998072
3-propoxybenzamide
CID 22311435
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
(5-iodo-2-methoxyphenyl)-(3-propoxyphenyl)methanone
CID 63490601
2-methyl-1-(3-propoxyphenyl)butan-1-one
CID 115788060
N,N-dimethyl-3-propoxybenzamide
CID 28639811
acetyl 3-propoxybenzoate
CID 54339605

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone (CID 63491827) is (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone is CCCOc1cccc(C(=O)c2cc(Br)sc2Br)c1.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone?
The InChIKey is XALYCXJMAMQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O2S/c1-2-6-18-10-5-3-4-9(7-10)13(17)11-8-12(15)19-14(11)16/h3-5,7-8H,2,6H2,1H3.
What are the key properties of (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone?
(2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone has a molecular weight of 404.12 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone is sourced from PubChem (CID 63491827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).