calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride

C21H19CaNO3S — CID 173461765

IUPACcalcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride
SMILESCC1=C(CC(=O)O)c2cc(C#N)ccc2C1=Cc1ccc(S(C)=O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H17NO3S.Ca.2H/c1-13-18(9-14-3-6-16(7-4-14)26(2)25)17-8-5-15(12-22)10-20(17)19(13)11-21(23)24;;;/h3-10H,11H2,1-2H3,(H,23,24);;;/q;+2;2*-1
InChIKeyGOTBDAZYYNOLKY-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.94
Rot. Bonds4

About calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride

calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride (PubChem CID 173461765) has the molecular formula C21H19CaNO3S and a molecular weight of 405.53 g/mol. Its IUPAC name is calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride.

Molecular Properties

Compound Namecalcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride
PubChem CID173461765
Molecular FormulaC21H19CaNO3S
Molecular Weight405.53 g/mol
Exact Mass405.07
IUPAC Namecalcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride
SMILESCC1=C(CC(=O)O)c2cc(C#N)ccc2C1=Cc1ccc(S(C)=O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H17NO3S.Ca.2H/c1-13-18(9-14-3-6-16(7-4-14)26(2)25)17-8-5-15(12-22)10-20(17)19(13)11-21(23)24;;;/h3-10H,11H2,1-2H3,(H,23,24);;;/q;+2;2*-1
InChIKeyGOTBDAZYYNOLKY-UHFFFAOYSA-N
XLogP3.94
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 54352560
2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 54424091
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 138690924
benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate
CID 70150631
2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 171428967
2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726

Frequently Asked Questions

What is the IUPAC name of calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride?
The IUPAC name of calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride (CID 173461765) is calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride.
What is the SMILES notation for calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride?
The canonical SMILES for calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride is CC1=C(CC(=O)O)c2cc(C#N)ccc2C1=Cc1ccc(S(C)=O)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride?
The InChIKey is GOTBDAZYYNOLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S.Ca.2H/c1-13-18(9-14-3-6-16(7-4-14)26(2)25)17-8-5-15(12-22)10-20(17)19(13)11-21(23)24;;;/h3-10H,11H2,1-2H3,(H,23,24);;;/q;+2;2*-1.
What are the key properties of calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride?
calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride has a molecular weight of 405.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride is sourced from PubChem (CID 173461765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).