[(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide

C16H19N2O2S- — CID 166593957

IUPAC[(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide
SMILESCCN(CC)c1ccc2cc([C@@H](S)/C=C/[NH-])c(=O)oc2c1
InChIInChI=1S/C16H19N2O2S/c1-3-18(4-2)12-6-5-11-9-13(15(21)7-8-17)16(19)20-14(11)10-12/h5-10,15,17,21H,3-4H2,1-2H3/q-1/b8-7+/t15-/m0/s1
InChIKeyCNEKZLKJAXVQAP-KIUWMYQTSA-N
MW303.41 g/mol
LogP4.18
Rot. Bonds5

About [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide

[(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide (PubChem CID 166593957) has the molecular formula C16H19N2O2S- and a molecular weight of 303.41 g/mol. Its IUPAC name is [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide.

Molecular Properties

Compound Name[(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide
PubChem CID166593957
Molecular FormulaC16H19N2O2S-
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name[(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide
SMILESCCN(CC)c1ccc2cc([C@@H](S)/C=C/[NH-])c(=O)oc2c1
InChIInChI=1S/C16H19N2O2S/c1-3-18(4-2)12-6-5-11-9-13(15(21)7-8-17)16(19)20-14(11)10-12/h5-10,15,17,21H,3-4H2,1-2H3/q-1/b8-7+/t15-/m0/s1
InChIKeyCNEKZLKJAXVQAP-KIUWMYQTSA-N
XLogP4.18
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[1,3-bis(sulfanyl)hexan-2-yl]-7-(diethylamino)chromen-2-one
CID 175175390
7-(diethylamino)-3-(dimethylamino)chromen-2-one
CID 71412900
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-3-(1,3,4-oxadiazol-2-yl)chromen-2-one
CID 10708251

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide?
The IUPAC name of [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide (CID 166593957) is [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide.
What is the SMILES notation for [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide?
The canonical SMILES for [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide is CCN(CC)c1ccc2cc([C@@H](S)/C=C/[NH-])c(=O)oc2c1.
What is the InChIKey of [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide?
The InChIKey is CNEKZLKJAXVQAP-KIUWMYQTSA-N. The full InChI is InChI=1S/C16H19N2O2S/c1-3-18(4-2)12-6-5-11-9-13(15(21)7-8-17)16(19)20-14(11)10-12/h5-10,15,17,21H,3-4H2,1-2H3/q-1/b8-7+/t15-/m0/s1.
What are the key properties of [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide?
[(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide has a molecular weight of 303.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-sulfanylprop-1-enyl]azanide is sourced from PubChem (CID 166593957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).