ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate

C12H12BrNO3S — CID 129219761

IUPACethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate
SMILESCCOC(=O)CCn1ccc2scc(Br)c2c1=O
InChIInChI=1S/C12H12BrNO3S/c1-2-17-10(15)4-6-14-5-3-9-11(12(14)16)8(13)7-18-9/h3,5,7H,2,4,6H2,1H3
InChIKeyQDVHLAITHPNHAG-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.78
Rot. Bonds4

About ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate

ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate (PubChem CID 129219761) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate
PubChem CID129219761
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Nameethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate
SMILESCCOC(=O)CCn1ccc2scc(Br)c2c1=O
InChIInChI=1S/C12H12BrNO3S/c1-2-17-10(15)4-6-14-5-3-9-11(12(14)16)8(13)7-18-9/h3,5,7H,2,4,6H2,1H3
InChIKeyQDVHLAITHPNHAG-UHFFFAOYSA-N
XLogP2.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Bromo-7-fluoro-5-methylthieno[3,2-c]pyridin-4-one
CID 171437632
3-Bromo-5-methylthieno[3,2-c]pyridin-4(5H)-one
CID 86723093
3-Bromo-6-methylthieno[2,3-c]pyridin-7-one
CID 90004405
2-(3-Bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetic acid
CID 129219588
3-Bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-c]pyridin-4-one
CID 129219603
Ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate
CID 129219762
2-(3-Bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde
CID 129227138
2-Bromo-5-ethylthieno[3,2-c]pyridin-4-one
CID 137541027
2-(3-Bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde;ethane;3-fluoro-1-methylpyrrolidine
CID 145329667
Ethyl 2-[3-(methylidene-lambda3-bromanyl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
CID 163964619
3-Bromo-5-ethylthieno[3,2-c]pyridin-4-one
CID 169918936
Methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
CID 55209717

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate?
The IUPAC name of ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate (CID 129219761) is ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate?
The canonical SMILES for ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate is CCOC(=O)CCn1ccc2scc(Br)c2c1=O.
What is the InChIKey of ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate?
The InChIKey is QDVHLAITHPNHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c1-2-17-10(15)4-6-14-5-3-9-11(12(14)16)8(13)7-18-9/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate?
ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate has a molecular weight of 330.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)propanoate is sourced from PubChem (CID 129219761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).