6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one

C21H21NO3S — CID 122714407

IUPAC6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
SMILESCC1CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)c4cccs4)cc3cc21
InChIInChI=1S/C21H21NO3S/c1-12-11-21(2,3)22(4)16-10-17-13(8-14(12)16)9-15(20(24)25-17)19(23)18-6-5-7-26-18/h5-10,12H,11H2,1-4H3
InChIKeySMMUUBZHTOOOIO-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.81
Rot. Bonds2

About 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one

6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one (PubChem CID 122714407) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one.

Molecular Properties

Compound Name6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
PubChem CID122714407
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
SMILESCC1CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)c4cccs4)cc3cc21
InChIInChI=1S/C21H21NO3S/c1-12-11-21(2,3)22(4)16-10-17-13(8-14(12)16)9-15(20(24)25-17)19(23)18-6-5-7-26-18/h5-10,12H,11H2,1-4H3
InChIKeySMMUUBZHTOOOIO-UHFFFAOYSA-N
XLogP4.81
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.81
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 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The IUPAC name of 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one (CID 122714407) is 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one.
What is the SMILES notation for 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The canonical SMILES for 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one is CC1CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)c4cccs4)cc3cc21.
What is the InChIKey of 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The InChIKey is SMMUUBZHTOOOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-12-11-21(2,3)22(4)16-10-17-13(8-14(12)16)9-15(20(24)25-17)19(23)18-6-5-7-26-18/h5-10,12H,11H2,1-4H3.
What are the key properties of 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one has a molecular weight of 367.47 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one is sourced from PubChem (CID 122714407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).