2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

C25H32N2O5S2 — CID 57268467

IUPAC2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOCC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C25H32N2O5S2/c1-30-17-23(29)26-19-8-6-7-18(15-19)20-10-11-21(34-20)25(12-3-5-14-33-25)16-22(28)27-32-24-9-2-4-13-31-24/h6-8,10-11,15,24H,2-5,9,12-14,16-17H2,1H3,(H,26,29)(H,27,28)/t24?,25-/m0/s1
InChIKeyYCHBYZNAWJECSQ-BBMPLOMVSA-N
MW504.67 g/mol
LogP5.08
Rot. Bonds9

About 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 57268467) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID57268467
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Name2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOCC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C25H32N2O5S2/c1-30-17-23(29)26-19-8-6-7-18(15-19)20-10-11-21(34-20)25(12-3-5-14-33-25)16-22(28)27-32-24-9-2-4-13-31-24/h6-8,10-11,15,24H,2-5,9,12-14,16-17H2,1H3,(H,26,29)(H,27,28)/t24?,25-/m0/s1
InChIKeyYCHBYZNAWJECSQ-BBMPLOMVSA-N
XLogP5.08
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 57268467) is 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is COCC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1.
What is the InChIKey of 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is YCHBYZNAWJECSQ-BBMPLOMVSA-N. The full InChI is InChI=1S/C25H32N2O5S2/c1-30-17-23(29)26-19-8-6-7-18(15-19)20-10-11-21(34-20)25(12-3-5-14-33-25)16-22(28)27-32-24-9-2-4-13-31-24/h6-8,10-11,15,24H,2-5,9,12-14,16-17H2,1H3,(H,26,29)(H,27,28)/t24?,25-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 504.67 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 57268467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).