N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide

C15H23NO3S — CID 10613961

IUPACN-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1cccs1
InChIInChI=1S/C15H23NO3S/c1-2-3-4-7-15(19)16-13(11-17)14(18)9-8-12-6-5-10-20-12/h5-6,8-10,13-14,17-18H,2-4,7,11H2,1H3,(H,16,19)/b9-8+/t13-,14+/m0/s1
InChIKeyJWGXNHWOYCDYHK-NYCDYWJRSA-N
MW297.42 g/mol
LogP2.18
Rot. Bonds9

About N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide

N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide (PubChem CID 10613961) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide
PubChem CID10613961
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1cccs1
InChIInChI=1S/C15H23NO3S/c1-2-3-4-7-15(19)16-13(11-17)14(18)9-8-12-6-5-10-20-12/h5-6,8-10,13-14,17-18H,2-4,7,11H2,1H3,(H,16,19)/b9-8+/t13-,14+/m0/s1
InChIKeyJWGXNHWOYCDYHK-NYCDYWJRSA-N
XLogP2.18
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide (CID 10613961) is N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide is CCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1cccs1.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide?
The InChIKey is JWGXNHWOYCDYHK-NYCDYWJRSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-3-4-7-15(19)16-13(11-17)14(18)9-8-12-6-5-10-20-12/h5-6,8-10,13-14,17-18H,2-4,7,11H2,1H3,(H,16,19)/b9-8+/t13-,14+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide?
N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide has a molecular weight of 297.42 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide is sourced from PubChem (CID 10613961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).