N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide

C22H21NO4S — CID 53325396

IUPACN-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide
SMILESCC1(C)CC(=O)C2=C(C1)OC(=O)C(NC(=O)c1ccccc1)C2c1cccs1
InChIInChI=1S/C22H21NO4S/c1-22(2)11-14(24)17-15(12-22)27-21(26)19(18(17)16-9-6-10-28-16)23-20(25)13-7-4-3-5-8-13/h3-10,18-19H,11-12H2,1-2H3,(H,23,25)
InChIKeyBTICFUHRURSUHB-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.83
Rot. Bonds3

About N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide

N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide (PubChem CID 53325396) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide
PubChem CID53325396
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC NameN-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide
SMILESCC1(C)CC(=O)C2=C(C1)OC(=O)C(NC(=O)c1ccccc1)C2c1cccs1
InChIInChI=1S/C22H21NO4S/c1-22(2)11-14(24)17-15(12-22)27-21(26)19(18(17)16-9-6-10-28-16)23-20(25)13-7-4-3-5-8-13/h3-10,18-19H,11-12H2,1-2H3,(H,23,25)
InChIKeyBTICFUHRURSUHB-UHFFFAOYSA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 531391

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide?
The IUPAC name of N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide (CID 53325396) is N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide.
What is the SMILES notation for N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide?
The canonical SMILES for N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide is CC1(C)CC(=O)C2=C(C1)OC(=O)C(NC(=O)c1ccccc1)C2c1cccs1.
What is the InChIKey of N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide?
The InChIKey is BTICFUHRURSUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-22(2)11-14(24)17-15(12-22)27-21(26)19(18(17)16-9-6-10-28-16)23-20(25)13-7-4-3-5-8-13/h3-10,18-19H,11-12H2,1-2H3,(H,23,25).
What are the key properties of N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide?
N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide has a molecular weight of 395.48 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2,5-dioxo-4-thiophen-2-yl-3,4,6,8-tetrahydrochromen-3-yl)benzamide is sourced from PubChem (CID 53325396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).