N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide

C15H21NO4S — CID 102603881

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-2-3-9-16(13-8-11-21(18,19)12-13)15(17)7-6-14-5-4-10-20-14/h4-7,10,13H,2-3,8-9,11-12H2,1H3
InChIKeyALKKTFOFICHDAS-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.11
Rot. Bonds6

About N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 102603881) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
PubChem CID102603881
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-2-3-9-16(13-8-11-21(18,19)12-13)15(17)7-6-14-5-4-10-20-14/h4-7,10,13H,2-3,8-9,11-12H2,1H3
InChIKeyALKKTFOFICHDAS-UHFFFAOYSA-N
XLogP2.11
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 18818254
(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 6586815
(E)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
CID 19244287
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506452
(E)-3-(furan-2-yl)-N-piperidin-4-yl-N-propylprop-2-enamide
CID 60806754
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 55521334
N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 76859178
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
(E)-N-[2-(dimethylamino)ethyl]-3-(furan-2-yl)-N-(oxan-4-yl)prop-2-enamide
CID 90606971
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide (CID 102603881) is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide is CCCCN(C(=O)C=Cc1ccco1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is ALKKTFOFICHDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-3-9-16(13-8-11-21(18,19)12-13)15(17)7-6-14-5-4-10-20-14/h4-7,10,13H,2-3,8-9,11-12H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 311.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 102603881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).