calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)

C36H30CaN4O4S2 — CID 172724944

IUPACcalcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)
SMILESN#Cc1ccc(-c2cnccc2SCC2(CC(=O)[O-])CC2)cc1.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)[O-])CC2)cc1.[Ca+2]
InChIInChI=1S/2C18H16N2O2S.Ca/c2*19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22;/h2*1-5,8,11H,6-7,9,12H2,(H,21,22);/q;;+2/p-2
InChIKeyHADWTVOPYNMFFR-UHFFFAOYSA-L
MW686.87 g/mol
LogP4.88
Rot. Bonds12

About calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)

calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate) (PubChem CID 172724944) has the molecular formula C36H30CaN4O4S2 and a molecular weight of 686.87 g/mol. Its IUPAC name is calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate).

Molecular Properties

Compound Namecalcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)
PubChem CID172724944
Molecular FormulaC36H30CaN4O4S2
Molecular Weight686.87 g/mol
Exact Mass686.13
IUPAC Namecalcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)
SMILESN#Cc1ccc(-c2cnccc2SCC2(CC(=O)[O-])CC2)cc1.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)[O-])CC2)cc1.[Ca+2]
InChIInChI=1S/2C18H16N2O2S.Ca/c2*19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22;/h2*1-5,8,11H,6-7,9,12H2,(H,21,22);/q;;+2/p-2
InChIKeyHADWTVOPYNMFFR-UHFFFAOYSA-L
XLogP4.88
TPSA153.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.87
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)?
The IUPAC name of calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate) (CID 172724944) is calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate).
What is the SMILES notation for calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)?
The canonical SMILES for calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate) is N#Cc1ccc(-c2cnccc2SCC2(CC(=O)[O-])CC2)cc1.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)[O-])CC2)cc1.[Ca+2].
What is the InChIKey of calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)?
The InChIKey is HADWTVOPYNMFFR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H16N2O2S.Ca/c2*19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22;/h2*1-5,8,11H,6-7,9,12H2,(H,21,22);/q;;+2/p-2.
What are the key properties of calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate)?
calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate) has a molecular weight of 686.87 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate) is sourced from PubChem (CID 172724944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).