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

C26H28BrN3O5S — CID 164820275

IUPACethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(Br)c(OC)c3)c2)c1=O
InChIInChI=1S/C26H28BrN3O5S/c1-4-6-10-35-23-22(26(32)34-5-2)24-20(9-11-36-24)30(25(23)31)16-18-13-28-29(15-18)14-17-7-8-19(27)21(12-17)33-3/h7-9,11-13,15H,4-6,10,14,16H2,1-3H3
InChIKeyRQQCACHBCCLHPE-UHFFFAOYSA-N
MW574.50 g/mol
LogP5.48
Rot. Bonds11

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

ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate (PubChem CID 164820275) has the molecular formula C26H28BrN3O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
PubChem CID164820275
Molecular FormulaC26H28BrN3O5S
Molecular Weight574.50 g/mol
Exact Mass573.09
IUPAC Nameethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(Br)c(OC)c3)c2)c1=O
InChIInChI=1S/C26H28BrN3O5S/c1-4-6-10-35-23-22(26(32)34-5-2)24-20(9-11-36-24)30(25(23)31)16-18-13-28-29(15-18)14-17-7-8-19(27)21(12-17)33-3/h7-9,11-13,15H,4-6,10,14,16H2,1-3H3
InChIKeyRQQCACHBCCLHPE-UHFFFAOYSA-N
XLogP5.48
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 164820275) is ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate is CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(Br)c(OC)c3)c2)c1=O.
What is the InChIKey of ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is RQQCACHBCCLHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5S/c1-4-6-10-35-23-22(26(32)34-5-2)24-20(9-11-36-24)30(25(23)31)16-18-13-28-29(15-18)14-17-7-8-19(27)21(12-17)33-3/h7-9,11-13,15H,4-6,10,14,16H2,1-3H3.
What are the key properties of ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 574.50 g/mol, XLogP of 5.48, 11 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]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 164820275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).