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

C24H31NO7S — CID 6670979

IUPAC(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccccc2O)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO
InChIInChI=1S/C24H31NO7S/c1-2-31-24-18(7-10-29-12-13-30-11-9-26)19(17-8-14-33-16-17)15-22(32-24)23(28)25-20-5-3-4-6-21(20)27/h3-6,8,14-16,18-19,24,26-27H,2,7,9-13H2,1H3,(H,25,28)/t18-,19+,24+/m1/s1
InChIKeyLPDAQDCPKHGSPO-IMWIBFENSA-N
MW477.58 g/mol
LogP3.48
Rot. Bonds13

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

(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670979) has the molecular formula C24H31NO7S and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670979
Molecular FormulaC24H31NO7S
Molecular Weight477.58 g/mol
Exact Mass477.18
IUPAC Name(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccccc2O)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO
InChIInChI=1S/C24H31NO7S/c1-2-31-24-18(7-10-29-12-13-30-11-9-26)19(17-8-14-33-16-17)15-22(32-24)23(28)25-20-5-3-4-6-21(20)27/h3-6,8,14-16,18-19,24,26-27H,2,7,9-13H2,1H3,(H,25,28)/t18-,19+,24+/m1/s1
InChIKeyLPDAQDCPKHGSPO-IMWIBFENSA-N
XLogP3.48
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 3615375
prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671938
(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672003
(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668933
(2S,3R,4R)-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669263
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847076
(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
(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)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902905
(2R,3R,4S)-N-(2-aminophenyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668265
(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
methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 4048899

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670979) is (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)Nc2ccccc2O)=C[C@@H](c2ccsc2)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is LPDAQDCPKHGSPO-IMWIBFENSA-N. The full InChI is InChI=1S/C24H31NO7S/c1-2-31-24-18(7-10-29-12-13-30-11-9-26)19(17-8-14-33-16-17)15-22(32-24)23(28)25-20-5-3-4-6-21(20)27/h3-6,8,14-16,18-19,24,26-27H,2,7,9-13H2,1H3,(H,25,28)/t18-,19+,24+/m1/s1.
What are the key properties of (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).