(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C26H34FNO6S — CID 6672003

IUPAC(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N[C@@H](C)c2ccc(F)cc2)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO
InChIInChI=1S/C26H34FNO6S/c1-3-33-26-22(8-11-31-13-14-32-12-10-29)23(20-9-15-35-17-20)16-24(34-26)25(30)28-18(2)19-4-6-21(27)7-5-19/h4-7,9,15-18,22-23,26,29H,3,8,10-14H2,1-2H3,(H,28,30)/t18-,22+,23-,26-/m0/s1
InChIKeyYIHXOSBTXJDWME-LWQANXONSA-N
MW507.62 g/mol
LogP4.16
Rot. Bonds14

About (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672003) has the molecular formula C26H34FNO6S and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672003
Molecular FormulaC26H34FNO6S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N[C@@H](C)c2ccc(F)cc2)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO
InChIInChI=1S/C26H34FNO6S/c1-3-33-26-22(8-11-31-13-14-32-12-10-29)23(20-9-15-35-17-20)16-24(34-26)25(30)28-18(2)19-4-6-21(27)7-5-19/h4-7,9,15-18,22-23,26,29H,3,8,10-14H2,1-2H3,(H,28,30)/t18-,22+,23-,26-/m0/s1
InChIKeyYIHXOSBTXJDWME-LWQANXONSA-N
XLogP4.16
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672003) is (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)N[C@@H](C)c2ccc(F)cc2)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is YIHXOSBTXJDWME-LWQANXONSA-N. The full InChI is InChI=1S/C26H34FNO6S/c1-3-33-26-22(8-11-31-13-14-32-12-10-29)23(20-9-15-35-17-20)16-24(34-26)25(30)28-18(2)19-4-6-21(27)7-5-19/h4-7,9,15-18,22-23,26,29H,3,8,10-14H2,1-2H3,(H,28,30)/t18-,22+,23-,26-/m0/s1.
What are the key properties of (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 4.16, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).