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

C20H24N2O4S2 — CID 57042207

IUPAC[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1
InChIInChI=1S/C20H24N2O4S2/c1-21-19(24)26-13-14-5-4-6-15(11-14)16-7-8-17(28-16)20(12-18(23)22-25)9-2-3-10-27-20/h4-8,11,25H,2-3,9-10,12-13H2,1H3,(H,21,24)(H,22,23)/t20-/m0/s1
InChIKeySMUKZWDHQFGXKO-FQEVSTJZSA-N
MW420.56 g/mol
LogP4.28
Rot. Bonds6

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

[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate (PubChem CID 57042207) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate
PubChem CID57042207
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1
InChIInChI=1S/C20H24N2O4S2/c1-21-19(24)26-13-14-5-4-6-15(11-14)16-7-8-17(28-16)20(12-18(23)22-25)9-2-3-10-27-20/h4-8,11,25H,2-3,9-10,12-13H2,1H3,(H,21,24)(H,22,23)/t20-/m0/s1
InChIKeySMUKZWDHQFGXKO-FQEVSTJZSA-N
XLogP4.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.28
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

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
N-hydroxy-2-[(2S)-2-[5-[3-(prop-2-enylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]acetamide
CID 57317337
(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
N-hydroxy-2-[(2S)-2-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]thian-2-yl]acetamide
CID 57123699
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-(butylcarbamoylamino)phenyl]thiophen-2-yl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
CID 57078098
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
[3-(methylcarbamoylamino)phenyl]methyl N-methylcarbamate
CID 134123018
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
1-[5-[3-(methoxymethyl)phenyl]thiophen-2-yl]ethanone
CID 54965439
2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate?
The IUPAC name of [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate (CID 57042207) is [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate.
What is the SMILES notation for [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate?
The canonical SMILES for [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1.
What is the InChIKey of [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate?
The InChIKey is SMUKZWDHQFGXKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-21-19(24)26-13-14-5-4-6-15(11-14)16-7-8-17(28-16)20(12-18(23)22-25)9-2-3-10-27-20/h4-8,11,25H,2-3,9-10,12-13H2,1H3,(H,21,24)(H,22,23)/t20-/m0/s1.
What are the key properties of [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate?
[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate has a molecular weight of 420.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 57042207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).