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

C22H25NO4S — CID 23930942

IUPAC(2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@H](c2csc3ccccc23)[C@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C22H25NO4S/c1-3-11-23-21(25)19-13-17(16(9-7-12-24)22(27-19)26-4-2)18-14-28-20-10-6-5-8-15(18)20/h1,5-6,8,10,13-14,16-17,22,24H,4,7,9,11-12H2,2H3,(H,23,25)/t16-,17-,22+/m0/s1
InChIKeyQEAHGRLXCGLYAP-PNLZDCPESA-N
MW399.51 g/mol
LogP3.40
Rot. Bonds8

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

(2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930942) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930942
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@H](c2csc3ccccc23)[C@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C22H25NO4S/c1-3-11-23-21(25)19-13-17(16(9-7-12-24)22(27-19)26-4-2)18-14-28-20-10-6-5-8-15(18)20/h1,5-6,8,10,13-14,16-17,22,24H,4,7,9,11-12H2,2H3,(H,23,25)/t16-,17-,22+/m0/s1
InChIKeyQEAHGRLXCGLYAP-PNLZDCPESA-N
XLogP3.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789697
(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986499
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818569
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902879
[(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
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817252
4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 4522729
(2S,3S,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671485
(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671168
(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-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847145
(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760665

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (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) is (2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)[C@H](CCCO)[C@H](OCC)O1.
What is the InChIKey of (2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QEAHGRLXCGLYAP-PNLZDCPESA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-11-23-21(25)19-13-17(16(9-7-12-24)22(27-19)26-4-2)18-14-28-20-10-6-5-8-15(18)20/h1,5-6,8,10,13-14,16-17,22,24H,4,7,9,11-12H2,2H3,(H,23,25)/t16-,17-,22+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).