methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

C25H27F3N4O5S — CID 58904607

IUPACmethyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCCOc1ccccc1NC(=O)OCCN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)OC)c3n2)CC1
InChIInChI=1S/C25H27F3N4O5S/c1-3-36-19-7-5-4-6-18(19)29-24(34)37-13-12-31-8-10-32(11-9-31)20-14-17(25(26,27)28)22-21(30-20)16(15-38-22)23(33)35-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,29,34)
InChIKeyOMWZPWDYSVFCNP-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.87
Rot. Bonds8

About methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 58904607) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID58904607
Molecular FormulaC25H27F3N4O5S
Molecular Weight552.58 g/mol
Exact Mass552.17
IUPAC Namemethyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCCOc1ccccc1NC(=O)OCCN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)OC)c3n2)CC1
InChIInChI=1S/C25H27F3N4O5S/c1-3-36-19-7-5-4-6-18(19)29-24(34)37-13-12-31-8-10-32(11-9-31)20-14-17(25(26,27)28)22-21(30-20)16(15-38-22)23(33)35-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,29,34)
InChIKeyOMWZPWDYSVFCNP-UHFFFAOYSA-N
XLogP4.87
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (CID 58904607) is methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is CCOc1ccccc1NC(=O)OCCN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)OC)c3n2)CC1.
What is the InChIKey of methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is OMWZPWDYSVFCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-3-36-19-7-5-4-6-18(19)29-24(34)37-13-12-31-8-10-32(11-9-31)20-14-17(25(26,27)28)22-21(30-20)16(15-38-22)23(33)35-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,29,34).
What are the key properties of methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 552.58 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[(2-ethoxyphenyl)carbamoyloxy]ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 58904607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).