N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide

C16H19NO4S — CID 2947909

IUPACN-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)c(C)c2cc1C
InChIInChI=1S/C16H19NO4S/c1-9-6-13-11(3)15(21-14(13)7-10(9)2)16(18)17-12-4-5-22(19,20)8-12/h6-7,12H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyIVRALYJEIJCMPF-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.27
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 2947909) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID2947909
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)c(C)c2cc1C
InChIInChI=1S/C16H19NO4S/c1-9-6-13-11(3)15(21-14(13)7-10(9)2)16(18)17-12-4-5-22(19,20)8-12/h6-7,12H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyIVRALYJEIJCMPF-UHFFFAOYSA-N
XLogP2.27
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 44841757
N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 6554459
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 27023364
N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27047172
N-cyclopentyl-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 16648842
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 27309335
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739012
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
CID 102704893

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 2947909) is N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)c(C)c2cc1C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is IVRALYJEIJCMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-9-6-13-11(3)15(21-14(13)7-10(9)2)16(18)17-12-4-5-22(19,20)8-12/h6-7,12H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2947909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).