N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

C18H21NO3S — CID 111519791

IUPACN-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
SMILESCC1CC1c1ccc(C=CC(=O)NCC(C)(O)c2ccsc2)o1
InChIInChI=1S/C18H21NO3S/c1-12-9-15(12)16-5-3-14(22-16)4-6-17(20)19-11-18(2,21)13-7-8-23-10-13/h3-8,10,12,15,21H,9,11H2,1-2H3,(H,19,20)
InChIKeyWWPRQHCQLJGBPD-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.50
Rot. Bonds6

About N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (PubChem CID 111519791) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
PubChem CID111519791
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
SMILESCC1CC1c1ccc(C=CC(=O)NCC(C)(O)c2ccsc2)o1
InChIInChI=1S/C18H21NO3S/c1-12-9-15(12)16-5-3-14(22-16)4-6-17(20)19-11-18(2,21)13-7-8-23-10-13/h3-8,10,12,15,21H,9,11H2,1-2H3,(H,19,20)
InChIKeyWWPRQHCQLJGBPD-UHFFFAOYSA-N
XLogP3.50
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (CID 111519791) is N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is CC1CC1c1ccc(C=CC(=O)NCC(C)(O)c2ccsc2)o1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The InChIKey is WWPRQHCQLJGBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-9-15(12)16-5-3-14(22-16)4-6-17(20)19-11-18(2,21)13-7-8-23-10-13/h3-8,10,12,15,21H,9,11H2,1-2H3,(H,19,20).
What are the key properties of N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide has a molecular weight of 331.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 111519791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).