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

C25H33N3O5S2 — CID 139929235

IUPAC2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C25H33N3O5S2/c1-31-17-26-24(30)27-19-8-6-7-18(15-19)20-10-11-21(35-20)25(12-3-5-14-34-25)16-22(29)28-33-23-9-2-4-13-32-23/h6-8,10-11,15,23H,2-5,9,12-14,16-17H2,1H3,(H,28,29)(H2,26,27,30)/t23?,25-/m0/s1
InChIKeyGDXIMZJWFXKUEK-YNMFNDETSA-N
MW519.69 g/mol
LogP5.22
Rot. Bonds9

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

2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 139929235) has the molecular formula C25H33N3O5S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID139929235
Molecular FormulaC25H33N3O5S2
Molecular Weight519.69 g/mol
Exact Mass519.19
IUPAC Name2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
InChIInChI=1S/C25H33N3O5S2/c1-31-17-26-24(30)27-19-8-6-7-18(15-19)20-10-11-21(35-20)25(12-3-5-14-34-25)16-22(29)28-33-23-9-2-4-13-32-23/h6-8,10-11,15,23H,2-5,9,12-14,16-17H2,1H3,(H,28,29)(H2,26,27,30)/t23?,25-/m0/s1
InChIKeyGDXIMZJWFXKUEK-YNMFNDETSA-N
XLogP5.22
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57078098
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-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57162690
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-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
CID 57317337
N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide
CID 57079533
(2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide
CID 56998001
[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate
CID 57042207

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 139929235) is 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is COCNC(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1.
What is the InChIKey of 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is GDXIMZJWFXKUEK-YNMFNDETSA-N. The full InChI is InChI=1S/C25H33N3O5S2/c1-31-17-26-24(30)27-19-8-6-7-18(15-19)20-10-11-21(35-20)25(12-3-5-14-34-25)16-22(29)28-33-23-9-2-4-13-32-23/h6-8,10-11,15,23H,2-5,9,12-14,16-17H2,1H3,(H,28,29)(H2,26,27,30)/t23?,25-/m0/s1.
What are the key properties of 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 519.69 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[5-[3-(methoxymethylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 139929235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).