(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C17H16N2O2S2 — CID 154614914

IUPAC(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C
InChIInChI=1S/C17H16N2O2S2/c1-17(2)11-6-10(5-9(8-18)16(20)21)22-14(11)15-12(17)7-13(23-15)19(3)4/h5-7H,1-4H3,(H,20,21)/b9-5+
InChIKeyPSQAKOKGMBVQGI-WEVVVXLNSA-N
MW344.46 g/mol
LogP4.17
Rot. Bonds3

About (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 154614914) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID154614914
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C
InChIInChI=1S/C17H16N2O2S2/c1-17(2)11-6-10(5-9(8-18)16(20)21)22-14(11)15-12(17)7-13(23-15)19(3)4/h5-7H,1-4H3,(H,20,21)/b9-5+
InChIKeyPSQAKOKGMBVQGI-WEVVVXLNSA-N
XLogP4.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 154614914) is (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C.
What is the InChIKey of (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is PSQAKOKGMBVQGI-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-17(2)11-6-10(5-9(8-18)16(20)21)22-14(11)15-12(17)7-13(23-15)19(3)4/h5-7H,1-4H3,(H,20,21)/b9-5+.
What are the key properties of (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
(E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 344.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 154614914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).