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

C22H26FNO4S — CID 58817258

IUPAC(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](c2ccsc2)C1CCCO
InChIInChI=1S/C22H26FNO4S/c1-2-27-22-18(4-3-10-25)19(16-9-11-29-14-16)12-20(28-22)21(26)24-13-15-5-7-17(23)8-6-15/h5-9,11-12,14,18-19,22,25H,2-4,10,13H2,1H3,(H,24,26)/t18?,19-,22-/m1/s1
InChIKeyOUVMIWUMPHITPW-IPNFRKERSA-N
MW419.52 g/mol
LogP3.95
Rot. Bonds9

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

(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 58817258) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID58817258
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](c2ccsc2)C1CCCO
InChIInChI=1S/C22H26FNO4S/c1-2-27-22-18(4-3-10-25)19(16-9-11-29-14-16)12-20(28-22)21(26)24-13-15-5-7-17(23)8-6-15/h5-9,11-12,14,18-19,22,25H,2-4,10,13H2,1H3,(H,24,26)/t18?,19-,22-/m1/s1
InChIKeyOUVMIWUMPHITPW-IPNFRKERSA-N
XLogP3.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 58817258) is (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](c2ccsc2)C1CCCO.
What is the InChIKey of (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is OUVMIWUMPHITPW-IPNFRKERSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-2-27-22-18(4-3-10-25)19(16-9-11-29-14-16)12-20(28-22)21(26)24-13-15-5-7-17(23)8-6-15/h5-9,11-12,14,18-19,22,25H,2-4,10,13H2,1H3,(H,24,26)/t18?,19-,22-/m1/s1.
What are the key properties of (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 58817258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).