(E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide

C14H25NO3S — CID 126677596

IUPAC(E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide
SMILESCCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(C)=O
InChIInChI=1S/C14H25NO3S/c1-3-4-8-13(11(2)16)15-14(18)10-12(17)7-5-6-9-19/h5,7,12-13,17,19H,3-4,6,8-10H2,1-2H3,(H,15,18)/b7-5+/t12?,13-/m0/s1
InChIKeySESGHBMHFJECIS-YFMGIYCRSA-N
MW287.43 g/mol
LogP1.88
Rot. Bonds10

About (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide

(E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide (PubChem CID 126677596) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide
PubChem CID126677596
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name(E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide
SMILESCCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(C)=O
InChIInChI=1S/C14H25NO3S/c1-3-4-8-13(11(2)16)15-14(18)10-12(17)7-5-6-9-19/h5,7,12-13,17,19H,3-4,6,8-10H2,1-2H3,(H,15,18)/b7-5+/t12?,13-/m0/s1
InChIKeySESGHBMHFJECIS-YFMGIYCRSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide
CID 91528795
(4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide
CID 88918278
(2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid
CID 126677632
methyl (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoate
CID 126677633
(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide
CID 126677638
(E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide
CID 126677668
(E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide
CID 126677670
(2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid
CID 158506357
N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide
CID 122383452

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide?
The IUPAC name of (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide (CID 126677596) is (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide.
What is the SMILES notation for (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide?
The canonical SMILES for (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide is CCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(C)=O.
What is the InChIKey of (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide?
The InChIKey is SESGHBMHFJECIS-YFMGIYCRSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-3-4-8-13(11(2)16)15-14(18)10-12(17)7-5-6-9-19/h5,7,12-13,17,19H,3-4,6,8-10H2,1-2H3,(H,15,18)/b7-5+/t12?,13-/m0/s1.
What are the key properties of (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide?
(E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide has a molecular weight of 287.43 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-[(3S)-2-oxoheptan-3-yl]-7-sulfanylhept-4-enamide is sourced from PubChem (CID 126677596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).