7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one

C19H23NO3S — CID 139711899

IUPAC7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)C3CCCCS3)c(=O)oc2c1
InChIInChI=1S/C19H23NO3S/c1-3-20(4-2)14-9-8-13-11-15(19(22)23-16(13)12-14)18(21)17-7-5-6-10-24-17/h8-9,11-12,17H,3-7,10H2,1-2H3
InChIKeyOKLRPELHJDGUDG-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.11
Rot. Bonds5

About 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one

7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one (PubChem CID 139711899) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one
PubChem CID139711899
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)C3CCCCS3)c(=O)oc2c1
InChIInChI=1S/C19H23NO3S/c1-3-20(4-2)14-9-8-13-11-15(19(22)23-16(13)12-14)18(21)17-7-5-6-10-24-17/h8-9,11-12,17H,3-7,10H2,1-2H3
InChIKeyOKLRPELHJDGUDG-UHFFFAOYSA-N
XLogP4.11
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one (CID 139711899) is 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one is CCN(CC)c1ccc2cc(C(=O)C3CCCCS3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one?
The InChIKey is OKLRPELHJDGUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-3-20(4-2)14-9-8-13-11-15(19(22)23-16(13)12-14)18(21)17-7-5-6-10-24-17/h8-9,11-12,17H,3-7,10H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one?
7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one has a molecular weight of 345.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(thiane-2-carbonyl)chromen-2-one is sourced from PubChem (CID 139711899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).