5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid

C36H48N2O7S4 — CID 172951407

IUPAC5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid
SMILESC/C(=N\O)c1ccc(C)s1.CC(=O)c1ccc(C)s1.CCC(=O)O.CCC(=O)OC.CCc1cc(-c2ccc(C)s2)no1.Cc1cccs1
InChIInChI=1S/C10H11NOS.C7H9NOS.C7H8OS.C5H6S.C4H8O2.C3H6O2/c1-3-8-6-9(11-12-8)10-5-4-7(2)13-10;1-5-3-4-7(10-5)6(2)8-9;1-5-3-4-7(9-5)6(2)8;1-5-3-2-4-6-5;1-3-4(5)6-2;1-2-3(4)5/h4-6H,3H2,1-2H3;3-4,9H,1-2H3;3-4H,1-2H3;2-4H,1H3;3H2,1-2H3;2H2,1H3,(H,4,5)/b;8-6+;;;;
InChIKeyWVCSUXDGRAHYFO-UBQOOAQNSA-N
MW749.05 g/mol
LogP10.89
Rot. Bonds6

About 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid

5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid (PubChem CID 172951407) has the molecular formula C36H48N2O7S4 and a molecular weight of 749.05 g/mol. Its IUPAC name is 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid.

Molecular Properties

Compound Name5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid
PubChem CID172951407
Molecular FormulaC36H48N2O7S4
Molecular Weight749.05 g/mol
Exact Mass748.23
IUPAC Name5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid
SMILESC/C(=N\O)c1ccc(C)s1.CC(=O)c1ccc(C)s1.CCC(=O)O.CCC(=O)OC.CCc1cc(-c2ccc(C)s2)no1.Cc1cccs1
InChIInChI=1S/C10H11NOS.C7H9NOS.C7H8OS.C5H6S.C4H8O2.C3H6O2/c1-3-8-6-9(11-12-8)10-5-4-7(2)13-10;1-5-3-4-7(10-5)6(2)8-9;1-5-3-4-7(9-5)6(2)8;1-5-3-2-4-6-5;1-3-4(5)6-2;1-2-3(4)5/h4-6H,3H2,1-2H3;3-4,9H,1-2H3;3-4H,1-2H3;2-4H,1H3;3H2,1-2H3;2H2,1H3,(H,4,5)/b;8-6+;;;;
InChIKeyWVCSUXDGRAHYFO-UBQOOAQNSA-N
XLogP10.89
TPSA139.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.05
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid?
The IUPAC name of 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid (CID 172951407) is 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid.
What is the SMILES notation for 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid?
The canonical SMILES for 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid is C/C(=N\O)c1ccc(C)s1.CC(=O)c1ccc(C)s1.CCC(=O)O.CCC(=O)OC.CCc1cc(-c2ccc(C)s2)no1.Cc1cccs1.
What is the InChIKey of 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid?
The InChIKey is WVCSUXDGRAHYFO-UBQOOAQNSA-N. The full InChI is InChI=1S/C10H11NOS.C7H9NOS.C7H8OS.C5H6S.C4H8O2.C3H6O2/c1-3-8-6-9(11-12-8)10-5-4-7(2)13-10;1-5-3-4-7(10-5)6(2)8-9;1-5-3-4-7(9-5)6(2)8;1-5-3-2-4-6-5;1-3-4(5)6-2;1-2-3(4)5/h4-6H,3H2,1-2H3;3-4,9H,1-2H3;3-4H,1-2H3;2-4H,1H3;3H2,1-2H3;2H2,1H3,(H,4,5)/b;8-6+;;;;.
What are the key properties of 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid?
5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid has a molecular weight of 749.05 g/mol, XLogP of 10.89, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid is sourced from PubChem (CID 172951407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).