ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate

C11H15NO3S2 — CID 143200361

IUPACethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate
SMILESC=C(C[C@@H](NSO)C(=O)OCC)c1cccs1
InChIInChI=1S/C11H15NO3S2/c1-3-15-11(13)9(12-17-14)7-8(2)10-5-4-6-16-10/h4-6,9,12,14H,2-3,7H2,1H3/t9-/m1/s1
InChIKeyZKKSPNKYBZNBMJ-SECBINFHSA-N
MW273.38 g/mol
LogP2.79
Rot. Bonds7

About ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate

ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate (PubChem CID 143200361) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate
PubChem CID143200361
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Nameethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate
SMILESC=C(C[C@@H](NSO)C(=O)OCC)c1cccs1
InChIInChI=1S/C11H15NO3S2/c1-3-15-11(13)9(12-17-14)7-8(2)10-5-4-6-16-10/h4-6,9,12,14H,2-3,7H2,1H3/t9-/m1/s1
InChIKeyZKKSPNKYBZNBMJ-SECBINFHSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl 3-formamido-4-thiophen-2-ylpent-4-enoate
CID 142178810
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
CID 139836661
lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate
CID 24805542
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl 2-(prop-2-ynylamino)-2-thiophen-2-ylacetate
CID 62365133
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate?
The IUPAC name of ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate (CID 143200361) is ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate?
The canonical SMILES for ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate is C=C(C[C@@H](NSO)C(=O)OCC)c1cccs1.
What is the InChIKey of ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate?
The InChIKey is ZKKSPNKYBZNBMJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-3-15-11(13)9(12-17-14)7-8(2)10-5-4-6-16-10/h4-6,9,12,14H,2-3,7H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate?
ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate has a molecular weight of 273.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate is sourced from PubChem (CID 143200361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).