N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide

C18H23NO3S — CID 71804541

IUPACN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)NCCC(O)c1cc(C)oc1C
InChIInChI=1S/C18H23NO3S/c1-4-23-17-8-6-5-7-14(17)18(21)19-10-9-16(20)15-11-12(2)22-13(15)3/h5-8,11,16,20H,4,9-10H2,1-3H3,(H,19,21)
InChIKeyMMFNLQXQJUFQEM-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.86
Rot. Bonds7

About N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide (PubChem CID 71804541) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide
PubChem CID71804541
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)NCCC(O)c1cc(C)oc1C
InChIInChI=1S/C18H23NO3S/c1-4-23-17-8-6-5-7-14(17)18(21)19-10-9-16(20)15-11-12(2)22-13(15)3/h5-8,11,16,20H,4,9-10H2,1-3H3,(H,19,21)
InChIKeyMMFNLQXQJUFQEM-UHFFFAOYSA-N
XLogP3.86
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide?
The IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide (CID 71804541) is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide?
The canonical SMILES for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)NCCC(O)c1cc(C)oc1C.
What is the InChIKey of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide?
The InChIKey is MMFNLQXQJUFQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-4-23-17-8-6-5-7-14(17)18(21)19-10-9-16(20)15-11-12(2)22-13(15)3/h5-8,11,16,20H,4,9-10H2,1-3H3,(H,19,21).
What are the key properties of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide?
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide has a molecular weight of 333.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylsulfanylbenzamide is sourced from PubChem (CID 71804541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).