N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide

C22H26N2O4S2 — CID 57079533

IUPACN-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide
SMILESO=C(C[C@]1(c2ccc(-c3cccc(NC(=O)C4CCOC4)c3)s2)CCCCS1)NO
InChIInChI=1S/C22H26N2O4S2/c25-20(24-27)13-22(9-1-2-11-29-22)19-7-6-18(30-19)15-4-3-5-17(12-15)23-21(26)16-8-10-28-14-16/h3-7,12,16,27H,1-2,8-11,13-14H2,(H,23,26)(H,24,25)/t16?,22-/m0/s1
InChIKeyKHRGDDTVTUYLMZ-XLDIYJRPSA-N
MW446.59 g/mol
LogP4.40
Rot. Bonds6

About N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide

N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide (PubChem CID 57079533) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide
PubChem CID57079533
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC NameN-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide
SMILESO=C(C[C@]1(c2ccc(-c3cccc(NC(=O)C4CCOC4)c3)s2)CCCCS1)NO
InChIInChI=1S/C22H26N2O4S2/c25-20(24-27)13-22(9-1-2-11-29-22)19-7-6-18(30-19)15-4-3-5-17(12-15)23-21(26)16-8-10-28-14-16/h3-7,12,16,27H,1-2,8-11,13-14H2,(H,23,26)(H,24,25)/t16?,22-/m0/s1
InChIKeyKHRGDDTVTUYLMZ-XLDIYJRPSA-N
XLogP4.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide
CID 56998001
N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
CID 57317337
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-[(2-ethoxyacetyl)amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57062887
(2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide
CID 139929187
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-[(4-methoxyphenyl)carbamoylamino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57170994
[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate
CID 57042207
2-[(2S)-2-[5-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57162690
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide?
The IUPAC name of N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide (CID 57079533) is N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide?
The canonical SMILES for N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide is O=C(C[C@]1(c2ccc(-c3cccc(NC(=O)C4CCOC4)c3)s2)CCCCS1)NO.
What is the InChIKey of N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide?
The InChIKey is KHRGDDTVTUYLMZ-XLDIYJRPSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c25-20(24-27)13-22(9-1-2-11-29-22)19-7-6-18(30-19)15-4-3-5-17(12-15)23-21(26)16-8-10-28-14-16/h3-7,12,16,27H,1-2,8-11,13-14H2,(H,23,26)(H,24,25)/t16?,22-/m0/s1.
What are the key properties of N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide?
N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 57079533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).