N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide

C15H15NO5S — CID 4870536

IUPACN-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C15H15NO5S/c1-9-2-3-13-11(6-9)12(17)7-14(21-13)15(18)16-10-4-5-22(19,20)8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18)
InChIKeyIOVAHRBVRYGLRY-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.02
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide (PubChem CID 4870536) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
PubChem CID4870536
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C15H15NO5S/c1-9-2-3-13-11(6-9)12(17)7-14(21-13)15(18)16-10-4-5-22(19,20)8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18)
InChIKeyIOVAHRBVRYGLRY-UHFFFAOYSA-N
XLogP1.02
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide (CID 4870536) is N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide is Cc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide?
The InChIKey is IOVAHRBVRYGLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-9-2-3-13-11(6-9)12(17)7-14(21-13)15(18)16-10-4-5-22(19,20)8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide has a molecular weight of 321.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 4870536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).