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

C23H37NO8S — CID 6668643

IUPAC(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO
InChIInChI=1S/C23H37NO8S/c1-5-31-23-18(6-9-29-11-12-30-10-8-25)19(17-7-13-33-16-17)14-20(32-23)22(26)24(2)15-21(27-3)28-4/h7,13-14,16,18-19,21,23,25H,5-6,8-12,15H2,1-4H3/t18-,19+,23+/m1/s1
InChIKeyCYZKNFJAJROLTL-MSYCTHLASA-N
MW487.62 g/mol
LogP2.22
Rot. Bonds16

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

(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668643) has the molecular formula C23H37NO8S and a molecular weight of 487.62 g/mol. Its IUPAC name is (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668643
Molecular FormulaC23H37NO8S
Molecular Weight487.62 g/mol
Exact Mass487.22
IUPAC Name(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO
InChIInChI=1S/C23H37NO8S/c1-5-31-23-18(6-9-29-11-12-30-10-8-25)19(17-7-13-33-16-17)14-20(32-23)22(26)24(2)15-21(27-3)28-4/h7,13-14,16,18-19,21,23,25H,5-6,8-12,15H2,1-4H3/t18-,19+,23+/m1/s1
InChIKeyCYZKNFJAJROLTL-MSYCTHLASA-N
XLogP2.22
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668643) is (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CYZKNFJAJROLTL-MSYCTHLASA-N. The full InChI is InChI=1S/C23H37NO8S/c1-5-31-23-18(6-9-29-11-12-30-10-8-25)19(17-7-13-33-16-17)14-20(32-23)22(26)24(2)15-21(27-3)28-4/h7,13-14,16,18-19,21,23,25H,5-6,8-12,15H2,1-4H3/t18-,19+,23+/m1/s1.
What are the key properties of (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 2.22, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).