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

C31H36N2O6S2 — CID 57162690

IUPAC2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOc1cccc(OCC(=O)Nc2cccc(-c3ccc([C@@]4(CC(=O)NOC5CCCCO5)CCCCS4)s3)c2)c1
InChIInChI=1S/C31H36N2O6S2/c1-36-24-10-7-11-25(19-24)38-21-29(35)32-23-9-6-8-22(18-23)26-13-14-27(41-26)31(15-3-5-17-40-31)20-28(34)33-39-30-12-2-4-16-37-30/h6-11,13-14,18-19,30H,2-5,12,15-17,20-21H2,1H3,(H,32,35)(H,33,34)/t30?,31-/m0/s1
InChIKeyXENFTMMOOYCYTA-FLDQDSGZSA-N
MW596.77 g/mol
LogP6.52
Rot. Bonds11

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

2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 57162690) has the molecular formula C31H36N2O6S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID57162690
Molecular FormulaC31H36N2O6S2
Molecular Weight596.77 g/mol
Exact Mass596.20
IUPAC Name2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOc1cccc(OCC(=O)Nc2cccc(-c3ccc([C@@]4(CC(=O)NOC5CCCCO5)CCCCS4)s3)c2)c1
InChIInChI=1S/C31H36N2O6S2/c1-36-24-10-7-11-25(19-24)38-21-29(35)32-23-9-6-8-22(18-23)26-13-14-27(41-26)31(15-3-5-17-40-31)20-28(34)33-39-30-12-2-4-16-37-30/h6-11,13-14,18-19,30H,2-5,12,15-17,20-21H2,1H3,(H,32,35)(H,33,34)/t30?,31-/m0/s1
InChIKeyXENFTMMOOYCYTA-FLDQDSGZSA-N
XLogP6.52
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-[5-[3-[(2-methoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57268467
2-[(2S)-2-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57170994
2-[(2S)-2-[5-[3-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57062887
2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 139929235
2-[(2S)-2-[5-[3-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57078098
benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate
CID 57295273
tert-butyl N-[(2S)-1-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-1-oxopropan-2-yl]carbamate
CID 57092892
tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate
CID 57071102
N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide
CID 57079533
2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 11259366
[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate
CID 57042207
N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
CID 57317337

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 57162690) is 2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]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-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is COc1cccc(OCC(=O)Nc2cccc(-c3ccc([C@@]4(CC(=O)NOC5CCCCO5)CCCCS4)s3)c2)c1.
What is the InChIKey of 2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is XENFTMMOOYCYTA-FLDQDSGZSA-N. The full InChI is InChI=1S/C31H36N2O6S2/c1-36-24-10-7-11-25(19-24)38-21-29(35)32-23-9-6-8-22(18-23)26-13-14-27(41-26)31(15-3-5-17-40-31)20-28(34)33-39-30-12-2-4-16-37-30/h6-11,13-14,18-19,30H,2-5,12,15-17,20-21H2,1H3,(H,32,35)(H,33,34)/t30?,31-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 596.77 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 57162690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).