N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C21H26N2O4S — CID 3615375

IUPACN-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(=O)Nc2ccccc2N)=CC(c2ccsc2)C1CCCO
InChIInChI=1S/C21H26N2O4S/c1-2-26-21-15(6-5-10-24)16(14-9-11-28-13-14)12-19(27-21)20(25)23-18-8-4-3-7-17(18)22/h3-4,7-9,11-13,15-16,21,24H,2,5-6,10,22H2,1H3,(H,23,25)
InChIKeyQXEMHLRAXHUOHT-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.72
Rot. Bonds8

About N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3615375) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3615375
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(=O)Nc2ccccc2N)=CC(c2ccsc2)C1CCCO
InChIInChI=1S/C21H26N2O4S/c1-2-26-21-15(6-5-10-24)16(14-9-11-28-13-14)12-19(27-21)20(25)23-18-8-4-3-7-17(18)22/h3-4,7-9,11-13,15-16,21,24H,2,5-6,10,22H2,1H3,(H,23,25)
InChIKeyQXEMHLRAXHUOHT-UHFFFAOYSA-N
XLogP3.72
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
(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)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23958639
(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
(2R,3S,4S)-N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667004
(2R,3R,4S)-N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671051
(2S,3S,4R)-N-(2-aminophenyl)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671465
(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817258
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930993
azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669251
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668678

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 3615375) is N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCOC1OC(C(=O)Nc2ccccc2N)=CC(c2ccsc2)C1CCCO.
What is the InChIKey of N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QXEMHLRAXHUOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-26-21-15(6-5-10-24)16(14-9-11-28-13-14)12-19(27-21)20(25)23-18-8-4-3-7-17(18)22/h3-4,7-9,11-13,15-16,21,24H,2,5-6,10,22H2,1H3,(H,23,25).
What are the key properties of N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3615375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).