(E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

C18H11ClN2O4S — CID 169226681

IUPAC(E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCc1cc2occ(/C=C(\C#N)S(=O)(=O)c3ccccn3)c(=O)c2cc1Cl
InChIInChI=1S/C18H11ClN2O4S/c1-11-6-16-14(8-15(11)19)18(22)12(10-25-16)7-13(9-20)26(23,24)17-4-2-3-5-21-17/h2-8,10H,1H3/b13-7+
InChIKeyFJIKYANOZXHSAL-NTUHNPAUSA-N
MW386.82 g/mol
LogP3.49
Rot. Bonds3

About (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

(E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 169226681) has the molecular formula C18H11ClN2O4S and a molecular weight of 386.82 g/mol. Its IUPAC name is (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID169226681
Molecular FormulaC18H11ClN2O4S
Molecular Weight386.82 g/mol
Exact Mass386.01
IUPAC Name(E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCc1cc2occ(/C=C(\C#N)S(=O)(=O)c3ccccn3)c(=O)c2cc1Cl
InChIInChI=1S/C18H11ClN2O4S/c1-11-6-16-14(8-15(11)19)18(22)12(10-25-16)7-13(9-20)26(23,24)17-4-2-3-5-21-17/h2-8,10H,1H3/b13-7+
InChIKeyFJIKYANOZXHSAL-NTUHNPAUSA-N
XLogP3.49
TPSA101.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 21148153
3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 4175418
3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 3817583
(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 22000594
N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 44723132
2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile
CID 71763219
2-[(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-1-hydroxyguanidine
CID 54192738
(E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 142674730
(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 15410492
6,7-dichloro-4-oxochromene-3-carbaldehyde
CID 57352082
(1R)-7-chloro-6-methyl-1,2-dipyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7620958
6-chloro-N-(2-ethoxyphenyl)-7-methyl-4-oxochromene-3-carboxamide
CID 35132530

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 169226681) is (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is Cc1cc2occ(/C=C(\C#N)S(=O)(=O)c3ccccn3)c(=O)c2cc1Cl.
What is the InChIKey of (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is FJIKYANOZXHSAL-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H11ClN2O4S/c1-11-6-16-14(8-15(11)19)18(22)12(10-25-16)7-13(9-20)26(23,24)17-4-2-3-5-21-17/h2-8,10H,1H3/b13-7+.
What are the key properties of (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
(E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 386.82 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-7-methyl-4-oxochromen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 169226681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).