ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate

C12H11BrClNO2S — CID 174549944

IUPACethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c2c(CCBr)csc12
InChIInChI=1S/C12H11BrClNO2S/c1-2-17-12(16)8-5-15-11(14)9-7(3-4-13)6-18-10(8)9/h5-6H,2-4H2,1H3
InChIKeyYOPHPRPJFJIINY-UHFFFAOYSA-N
MW348.65 g/mol
LogP4.06
Rot. Bonds4

About ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate

ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate (PubChem CID 174549944) has the molecular formula C12H11BrClNO2S and a molecular weight of 348.65 g/mol. Its IUPAC name is ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate
PubChem CID174549944
Molecular FormulaC12H11BrClNO2S
Molecular Weight348.65 g/mol
Exact Mass346.94
IUPAC Nameethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c2c(CCBr)csc12
InChIInChI=1S/C12H11BrClNO2S/c1-2-17-12(16)8-5-15-11(14)9-7(3-4-13)6-18-10(8)9/h5-6H,2-4H2,1H3
InChIKeyYOPHPRPJFJIINY-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.65
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832910
ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 86611391
ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832967
ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832981
ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 158699436
ethane;ethyl 7-chloro-3-methylthieno[3,2-b]pyridine-6-carboxylate
CID 176685506
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 86617503
ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 87518037
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate
CID 87715581
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate (CID 174549944) is ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Cl)c2c(CCBr)csc12.
What is the InChIKey of ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is YOPHPRPJFJIINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2S/c1-2-17-12(16)8-5-15-11(14)9-7(3-4-13)6-18-10(8)9/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate?
ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 348.65 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 174549944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).