(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H29NO4S — CID 23789697

IUPAC(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2csc3ccccc23)[C@H]1CCCO
InChIInChI=1S/C26H29NO4S/c1-2-30-26-20(12-8-14-28)21(22-17-32-24-13-7-6-11-19(22)24)15-23(31-26)25(29)27-16-18-9-4-3-5-10-18/h3-7,9-11,13,15,17,20-21,26,28H,2,8,12,14,16H2,1H3,(H,27,29)/t20-,21-,26+/m1/s1
InChIKeyOMEPVBRUTTTWRF-YPCDYVTLSA-N
MW451.59 g/mol
LogP4.97
Rot. Bonds9

About (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23789697) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23789697
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2csc3ccccc23)[C@H]1CCCO
InChIInChI=1S/C26H29NO4S/c1-2-30-26-20(12-8-14-28)21(22-17-32-24-13-7-6-11-19(22)24)15-23(31-26)25(29)27-16-18-9-4-3-5-10-18/h3-7,9-11,13,15,17,20-21,26,28H,2,8,12,14,16H2,1H3,(H,27,29)/t20-,21-,26+/m1/s1
InChIKeyOMEPVBRUTTTWRF-YPCDYVTLSA-N
XLogP4.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986499
(2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930942
(2S,3R,4R)-N-benzyl-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847145
(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-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668856
[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23789666
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23958639
(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
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669019
(2S,3R,4R)-N-benzyl-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23958707
(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817258
(2R,3R,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930886

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23789697) is (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2csc3ccccc23)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is OMEPVBRUTTTWRF-YPCDYVTLSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-2-30-26-20(12-8-14-28)21(22-17-32-24-13-7-6-11-19(22)24)15-23(31-26)25(29)27-16-18-9-4-3-5-10-18/h3-7,9-11,13,15,17,20-21,26,28H,2,8,12,14,16H2,1H3,(H,27,29)/t20-,21-,26+/m1/s1.
What are the key properties of (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23789697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).