7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one

C24H21NO3S — CID 54587235

IUPAC7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one
SMILESCCN(CC)c1ccc(-c2ccc3cc(C(=O)c4cccs4)c(=O)oc3c2)cc1
InChIInChI=1S/C24H21NO3S/c1-3-25(4-2)19-11-9-16(10-12-19)17-7-8-18-14-20(24(27)28-21(18)15-17)23(26)22-6-5-13-29-22/h5-15H,3-4H2,1-2H3
InChIKeyPQVPXNNQPOAYJQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.60
Rot. Bonds6

About 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one

7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one (PubChem CID 54587235) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one.

Molecular Properties

Compound Name7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one
PubChem CID54587235
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one
SMILESCCN(CC)c1ccc(-c2ccc3cc(C(=O)c4cccs4)c(=O)oc3c2)cc1
InChIInChI=1S/C24H21NO3S/c1-3-25(4-2)19-11-9-16(10-12-19)17-7-8-18-14-20(24(27)28-21(18)15-17)23(26)22-6-5-13-29-22/h5-15H,3-4H2,1-2H3
InChIKeyPQVPXNNQPOAYJQ-UHFFFAOYSA-N
XLogP5.60
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.60
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-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one?
The IUPAC name of 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one (CID 54587235) is 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one.
What is the SMILES notation for 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one?
The canonical SMILES for 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one is CCN(CC)c1ccc(-c2ccc3cc(C(=O)c4cccs4)c(=O)oc3c2)cc1.
What is the InChIKey of 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one?
The InChIKey is PQVPXNNQPOAYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-3-25(4-2)19-11-9-16(10-12-19)17-7-8-18-14-20(24(27)28-21(18)15-17)23(26)22-6-5-13-29-22/h5-15H,3-4H2,1-2H3.
What are the key properties of 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one?
7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one has a molecular weight of 403.50 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)phenyl]-3-(thiophene-2-carbonyl)chromen-2-one is sourced from PubChem (CID 54587235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).