(2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C24H24N2O4S — CID 6667239

IUPAC(2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)C1=C[C@@H](c2ccsc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C24H24N2O4S/c25-20-3-1-2-4-21(20)26-24(28)22-11-19(18-9-10-31-15-18)12-23(30-22)29-14-17-7-5-16(13-27)6-8-17/h1-11,15,19,23,27H,12-14,25H2,(H,26,28)/t19-,23+/m1/s1
InChIKeySLJFXZNLSKRTCS-XXBNENTESA-N
MW436.53 g/mol
LogP4.39
Rot. Bonds7

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

(2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667239) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667239
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)C1=C[C@@H](c2ccsc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C24H24N2O4S/c25-20-3-1-2-4-21(20)26-24(28)22-11-19(18-9-10-31-15-18)12-23(30-22)29-14-17-7-5-16(13-27)6-8-17/h1-11,15,19,23,27H,12-14,25H2,(H,26,28)/t19-,23+/m1/s1
InChIKeySLJFXZNLSKRTCS-XXBNENTESA-N
XLogP4.39
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667239) is (2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is Nc1ccccc1NC(=O)C1=C[C@@H](c2ccsc2)C[C@@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is SLJFXZNLSKRTCS-XXBNENTESA-N. The full InChI is InChI=1S/C24H24N2O4S/c25-20-3-1-2-4-21(20)26-24(28)22-11-19(18-9-10-31-15-18)12-23(30-22)29-14-17-7-5-16(13-27)6-8-17/h1-11,15,19,23,27H,12-14,25H2,(H,26,28)/t19-,23+/m1/s1.
What are the key properties of (2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-aminophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).