methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate

C17H12BrNO3S — CID 18516199

IUPACmethyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIInChI=1S/C17H12BrNO3S/c1-21-17(20)7-6-13-8-14-15(9-19-10-16(14)23-13)22-12-4-2-11(18)3-5-12/h2-10H,1H3/b7-6+
InChIKeyIYTXQIXOKDIBRP-VOTSOKGWSA-N
MW390.26 g/mol
LogP5.04
Rot. Bonds4

About methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate

methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate (PubChem CID 18516199) has the molecular formula C17H12BrNO3S and a molecular weight of 390.26 g/mol. Its IUPAC name is methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate
PubChem CID18516199
Molecular FormulaC17H12BrNO3S
Molecular Weight390.26 g/mol
Exact Mass388.97
IUPAC Namemethyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIInChI=1S/C17H12BrNO3S/c1-21-17(20)7-6-13-8-14-15(9-19-10-16(14)23-13)22-12-4-2-11(18)3-5-12/h2-10H,1H3/b7-6+
InChIKeyIYTXQIXOKDIBRP-VOTSOKGWSA-N
XLogP5.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenoxy)-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
CID 18516240
4-[4-(methoxymethyl)phenoxy]thieno[2,3-c]pyridine-2-carboxylic acid
CID 11109843
methyl 4-[4-(oxoboranylmethylamino)phenoxy]thieno[2,3-c]pyridine-2-carboxylate
CID 20594279
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
[4-[4-(hydroxymethyl)phenoxy]thieno[2,3-c]pyridin-2-yl]-methoxymethanol
CID 142031522
4-(2-carbamoylthieno[2,3-c]pyridin-4-yl)oxybenzenediazonium
CID 11069022
4-[4-(1,1-difluoro-2-hydroxyethyl)phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide
CID 10155661
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoate
CID 158614067
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
4-pyridin-3-yloxythieno[2,3-c]pyridine-2-carboxamide
CID 18516131

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate (CID 18516199) is methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cc2c(Oc3ccc(Br)cc3)cncc2s1.
What is the InChIKey of methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate?
The InChIKey is IYTXQIXOKDIBRP-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H12BrNO3S/c1-21-17(20)7-6-13-8-14-15(9-19-10-16(14)23-13)22-12-4-2-11(18)3-5-12/h2-10H,1H3/b7-6+.
What are the key properties of methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate?
methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate has a molecular weight of 390.26 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(4-bromophenoxy)thieno[2,3-c]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 18516199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).