(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C23H29NO4S — CID 23958639

IUPAC(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCc2ccccc2)=C[C@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C23H29NO4S/c1-2-27-23-19(9-6-13-25)20(18-11-14-29-16-18)15-21(28-23)22(26)24-12-10-17-7-4-3-5-8-17/h3-5,7-8,11,14-16,19-20,23,25H,2,6,9-10,12-13H2,1H3,(H,24,26)/t19-,20-,23-/m1/s1
InChIKeyONBZNCIBWHOANW-TXTKFYIRSA-N
MW415.56 g/mol
LogP3.86
Rot. Bonds10

About (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23958639) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23958639
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCc2ccccc2)=C[C@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C23H29NO4S/c1-2-27-23-19(9-6-13-25)20(18-11-14-29-16-18)15-21(28-23)22(26)24-12-10-17-7-4-3-5-8-17/h3-5,7-8,11,14-16,19-20,23,25H,2,6,9-10,12-13H2,1H3,(H,24,26)/t19-,20-,23-/m1/s1
InChIKeyONBZNCIBWHOANW-TXTKFYIRSA-N
XLogP3.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930886
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789696
(2R,3S,4S)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902905
N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 3615375
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669019
(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
(2R,3R,4S)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902844
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817252
(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818522
(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789697
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930993
(2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668630

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23958639) is (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCc2ccccc2)=C[C@H](c2ccsc2)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ONBZNCIBWHOANW-TXTKFYIRSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-2-27-23-19(9-6-13-25)20(18-11-14-29-16-18)15-21(28-23)22(26)24-12-10-17-7-4-3-5-8-17/h3-5,7-8,11,14-16,19-20,23,25H,2,6,9-10,12-13H2,1H3,(H,24,26)/t19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23958639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).