N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide

C23H22FNO5S — CID 4859482

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
SMILESCc1cc(C)c2oc(C(=O)N(Cc3ccc(F)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C23H22FNO5S/c1-14-9-15(2)22-19(10-14)20(26)11-21(30-22)23(27)25(18-7-8-31(28,29)13-18)12-16-3-5-17(24)6-4-16/h3-6,9-11,18H,7-8,12-13H2,1-2H3
InChIKeyDYGSJKOALGBGHG-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.38
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 4859482) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
PubChem CID4859482
Molecular FormulaC23H22FNO5S
Molecular Weight443.50 g/mol
Exact Mass443.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
SMILESCc1cc(C)c2oc(C(=O)N(Cc3ccc(F)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C23H22FNO5S/c1-14-9-15(2)22-19(10-14)20(26)11-21(30-22)23(27)25(18-7-8-31(28,29)13-18)12-16-3-5-17(24)6-4-16/h3-6,9-11,18H,7-8,12-13H2,1-2H3
InChIKeyDYGSJKOALGBGHG-UHFFFAOYSA-N
XLogP3.38
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide (CID 4859482) is N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide is Cc1cc(C)c2oc(C(=O)N(Cc3ccc(F)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?
The InChIKey is DYGSJKOALGBGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-14-9-15(2)22-19(10-14)20(26)11-21(30-22)23(27)25(18-7-8-31(28,29)13-18)12-16-3-5-17(24)6-4-16/h3-6,9-11,18H,7-8,12-13H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 4859482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).