(2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide

C18H21NO3S — CID 20713412

IUPAC(2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide
SMILESC/C=C1/C(=O)c2ccc(C(=O)NCCSCCCC)cc2C1=O
InChIInChI=1S/C18H21NO3S/c1-3-5-9-23-10-8-19-18(22)12-6-7-14-15(11-12)17(21)13(4-2)16(14)20/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,19,22)/b13-4-
InChIKeyVMJOOKOOVWAMRK-PQMHYQBVSA-N
MW331.44 g/mol
LogP3.28
Rot. Bonds7

About (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide

(2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide (PubChem CID 20713412) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide.

Molecular Properties

Compound Name(2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide
PubChem CID20713412
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide
SMILESC/C=C1/C(=O)c2ccc(C(=O)NCCSCCCC)cc2C1=O
InChIInChI=1S/C18H21NO3S/c1-3-5-9-23-10-8-19-18(22)12-6-7-14-15(11-12)17(21)13(4-2)16(14)20/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,19,22)/b13-4-
InChIKeyVMJOOKOOVWAMRK-PQMHYQBVSA-N
XLogP3.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea
CID 22095969
N-butyl-2-hydroxy-1,3-dioxoisoindole-5-carboxamide
CID 59622421
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 103767607
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
CID 72725647
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propoxybenzamide
CID 103767620
N-[2-(butylsulfonylamino)ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571762
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 119498610
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide?
The IUPAC name of (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide (CID 20713412) is (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide.
What is the SMILES notation for (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide?
The canonical SMILES for (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide is C/C=C1/C(=O)c2ccc(C(=O)NCCSCCCC)cc2C1=O.
What is the InChIKey of (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide?
The InChIKey is VMJOOKOOVWAMRK-PQMHYQBVSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-5-9-23-10-8-19-18(22)12-6-7-14-15(11-12)17(21)13(4-2)16(14)20/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,19,22)/b13-4-.
What are the key properties of (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide?
(2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide is sourced from PubChem (CID 20713412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).