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

C18H23NO4S — CID 23789696

IUPAC(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@@H](c2ccsc2)[C@@H](CCCO)[C@@H](OCC)O1
InChIInChI=1S/C18H23NO4S/c1-3-8-19-17(21)16-11-15(13-7-10-24-12-13)14(6-5-9-20)18(23-16)22-4-2/h1,7,10-12,14-15,18,20H,4-6,8-9H2,2H3,(H,19,21)/t14-,15+,18+/m1/s1
InChIKeyNPUCYHIFCNIUFM-VKJFTORMSA-N
MW349.45 g/mol
LogP2.25
Rot. Bonds8

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

(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23789696) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23789696
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@@H](c2ccsc2)[C@@H](CCCO)[C@@H](OCC)O1
InChIInChI=1S/C18H23NO4S/c1-3-8-19-17(21)16-11-15(13-7-10-24-12-13)14(6-5-9-20)18(23-16)22-4-2/h1,7,10-12,14-15,18,20H,4-6,8-9H2,2H3,(H,19,21)/t14-,15+,18+/m1/s1
InChIKeyNPUCYHIFCNIUFM-VKJFTORMSA-N
XLogP2.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (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) is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is C#CCNC(=O)C1=C[C@@H](c2ccsc2)[C@@H](CCCO)[C@@H](OCC)O1.
What is the InChIKey of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is NPUCYHIFCNIUFM-VKJFTORMSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-3-8-19-17(21)16-11-15(13-7-10-24-12-13)14(6-5-9-20)18(23-16)22-4-2/h1,7,10-12,14-15,18,20H,4-6,8-9H2,2H3,(H,19,21)/t14-,15+,18+/m1/s1.
What are the key properties of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23789696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).