(2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C29H27NO4S — CID 16745406

IUPAC(2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C29H27NO4S/c31-17-21-10-12-22(13-11-21)18-33-28-15-23(25-19-35-27-9-5-4-8-24(25)27)14-26(34-28)29(32)30-16-20-6-2-1-3-7-20/h1-14,19,23,28,31H,15-18H2,(H,30,32)/t23-,28+/m0/s1
InChIKeyHCHDWAVTMDCPLB-NEKDWFFYSA-N
MW485.61 g/mol
LogP5.64
Rot. Bonds8

About (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 16745406) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID16745406
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Name(2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C29H27NO4S/c31-17-21-10-12-22(13-11-21)18-33-28-15-23(25-19-35-27-9-5-4-8-24(25)27)14-26(34-28)29(32)30-16-20-6-2-1-3-7-20/h1-14,19,23,28,31H,15-18H2,(H,30,32)/t23-,28+/m0/s1
InChIKeyHCHDWAVTMDCPLB-NEKDWFFYSA-N
XLogP5.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 16745406) is (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is HCHDWAVTMDCPLB-NEKDWFFYSA-N. The full InChI is InChI=1S/C29H27NO4S/c31-17-21-10-12-22(13-11-21)18-33-28-15-23(25-19-35-27-9-5-4-8-24(25)27)14-26(34-28)29(32)30-16-20-6-2-1-3-7-20/h1-14,19,23,28,31H,15-18H2,(H,30,32)/t23-,28+/m0/s1.
What are the key properties of (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 16745406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).