(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C22H32N2O5S — CID 6671438

IUPAC(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2ccsc2)[C@@H]1CCCO
InChIInChI=1S/C22H32N2O5S/c1-2-28-22-17(6-4-12-25)18(16-8-13-30-15-16)14-19(29-22)21(27)23-9-5-11-24-10-3-7-20(24)26/h8,13-15,17-18,22,25H,2-7,9-12H2,1H3,(H,23,27)/t17-,18-,22-/m0/s1
InChIKeyKTHAFKJSAHCFOW-SPEDKVCISA-N
MW436.57 g/mol
LogP2.63
Rot. Bonds11

About (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671438) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671438
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2ccsc2)[C@@H]1CCCO
InChIInChI=1S/C22H32N2O5S/c1-2-28-22-17(6-4-12-25)18(16-8-13-30-15-16)14-19(29-22)21(27)23-9-5-11-24-10-3-7-20(24)26/h8,13-15,17-18,22,25H,2-7,9-12H2,1H3,(H,23,27)/t17-,18-,22-/m0/s1
InChIKeyKTHAFKJSAHCFOW-SPEDKVCISA-N
XLogP2.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671438) is (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2ccsc2)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is KTHAFKJSAHCFOW-SPEDKVCISA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-2-28-22-17(6-4-12-25)18(16-8-13-30-15-16)14-19(29-22)21(27)23-9-5-11-24-10-3-7-20(24)26/h8,13-15,17-18,22,25H,2-7,9-12H2,1H3,(H,23,27)/t17-,18-,22-/m0/s1.
What are the key properties of (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 436.57 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).