ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate

C29H26BrN3O5S — CID 138512684

IUPACethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(Cc3ccc(Br)c(OC)c3)c2)c2ccsc12
InChIInChI=1S/C29H26BrN3O5S/c1-3-37-29(35)25-26(38-18-19-7-5-4-6-8-19)28(34)33(23-11-12-39-27(23)25)17-21-14-31-32(16-21)15-20-9-10-22(30)24(13-20)36-2/h4-14,16H,3,15,17-18H2,1-2H3
InChIKeySKQDSVOJYGDPFY-UHFFFAOYSA-N
MW608.51 g/mol
LogP5.88
Rot. Bonds10

About ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate

ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138512684) has the molecular formula C29H26BrN3O5S and a molecular weight of 608.51 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
PubChem CID138512684
Molecular FormulaC29H26BrN3O5S
Molecular Weight608.51 g/mol
Exact Mass607.08
IUPAC Nameethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(Cc3ccc(Br)c(OC)c3)c2)c2ccsc12
InChIInChI=1S/C29H26BrN3O5S/c1-3-37-29(35)25-26(38-18-19-7-5-4-6-8-19)28(34)33(23-11-12-39-27(23)25)17-21-14-31-32(16-21)15-20-9-10-22(30)24(13-20)36-2/h4-14,16H,3,15,17-18H2,1-2H3
InChIKeySKQDSVOJYGDPFY-UHFFFAOYSA-N
XLogP5.88
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate (CID 138512684) is ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(Cc3ccc(Br)c(OC)c3)c2)c2ccsc12.
What is the InChIKey of ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is SKQDSVOJYGDPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O5S/c1-3-37-29(35)25-26(38-18-19-7-5-4-6-8-19)28(34)33(23-11-12-39-27(23)25)17-21-14-31-32(16-21)15-20-9-10-22(30)24(13-20)36-2/h4-14,16H,3,15,17-18H2,1-2H3.
What are the key properties of ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 608.51 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138512684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).