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

C20H24N2O5S — CID 23815342

IUPAC(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)C1=C[C@@H](c2cccs2)C[C@@H](OCCOCCO)O1
InChIInChI=1S/C20H24N2O5S/c21-15-4-1-2-5-16(15)22-20(24)17-12-14(18-6-3-11-28-18)13-19(27-17)26-10-9-25-8-7-23/h1-6,11-12,14,19,23H,7-10,13,21H2,(H,22,24)/t14-,19+/m1/s1
InChIKeyZLTPHDILJQWFMU-KUHUBIRLSA-N
MW404.49 g/mol
LogP2.71
Rot. Bonds9

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

(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23815342) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23815342
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)C1=C[C@@H](c2cccs2)C[C@@H](OCCOCCO)O1
InChIInChI=1S/C20H24N2O5S/c21-15-4-1-2-5-16(15)22-20(24)17-12-14(18-6-3-11-28-18)13-19(27-17)26-10-9-25-8-7-23/h1-6,11-12,14,19,23H,7-10,13,21H2,(H,22,24)/t14-,19+/m1/s1
InChIKeyZLTPHDILJQWFMU-KUHUBIRLSA-N
XLogP2.71
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23815342) is (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is Nc1ccccc1NC(=O)C1=C[C@@H](c2cccs2)C[C@@H](OCCOCCO)O1.
What is the InChIKey of (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ZLTPHDILJQWFMU-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H24N2O5S/c21-15-4-1-2-5-16(15)22-20(24)17-12-14(18-6-3-11-28-18)13-19(27-17)26-10-9-25-8-7-23/h1-6,11-12,14,19,23H,7-10,13,21H2,(H,22,24)/t14-,19+/m1/s1.
What are the key properties of (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23815342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).