ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate

C26H24FN3O5S — CID 59702052

IUPACethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2sccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C26H24FN3O5S/c1-2-34-26(33)21-22(28-9-11-29(12-10-28)24(31)20-7-4-13-35-20)23-19(8-14-36-23)30(25(21)32)16-17-5-3-6-18(27)15-17/h3-8,13-15H,2,9-12,16H2,1H3
InChIKeyDLNQQVNLRYDYCR-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.98
Rot. Bonds6

About ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate

ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate (PubChem CID 59702052) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate
PubChem CID59702052
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Nameethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2sccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C26H24FN3O5S/c1-2-34-26(33)21-22(28-9-11-29(12-10-28)24(31)20-7-4-13-35-20)23-19(8-14-36-23)30(25(21)32)16-17-5-3-6-18(27)15-17/h3-8,13-15H,2,9-12,16H2,1H3
InChIKeyDLNQQVNLRYDYCR-UHFFFAOYSA-N
XLogP3.98
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate (CID 59702052) is ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2sccc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is DLNQQVNLRYDYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-2-34-26(33)21-22(28-9-11-29(12-10-28)24(31)20-7-4-13-35-20)23-19(8-14-36-23)30(25(21)32)16-17-5-3-6-18(27)15-17/h3-8,13-15H,2,9-12,16H2,1H3.
What are the key properties of ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate?
ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methyl]-7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxothieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 59702052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).