2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide

C16H22N2O6S3 — CID 166181280

IUPAC2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide
SMILESCC1(NC(=O)c2csc(C(=O)NC3(C)CCS(=O)(=O)C3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O6S3/c1-15(3-5-26(21,22)9-15)17-13(19)11-7-12(25-8-11)14(20)18-16(2)4-6-27(23,24)10-16/h7-8H,3-6,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyPJXNRVJAKQTVTK-UHFFFAOYSA-N
MW434.56 g/mol
LogP0.36
Rot. Bonds4

About 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide

2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide (PubChem CID 166181280) has the molecular formula C16H22N2O6S3 and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide
PubChem CID166181280
Molecular FormulaC16H22N2O6S3
Molecular Weight434.56 g/mol
Exact Mass434.06
IUPAC Name2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide
SMILESCC1(NC(=O)c2csc(C(=O)NC3(C)CCS(=O)(=O)C3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O6S3/c1-15(3-5-26(21,22)9-15)17-13(19)11-7-12(25-8-11)14(20)18-16(2)4-6-27(23,24)10-16/h7-8H,3-6,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyPJXNRVJAKQTVTK-UHFFFAOYSA-N
XLogP0.36
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide with MolForge

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide
CID 79696155
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 60722078
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
5-bromo-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
CID 79934442
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51173105
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 140870093
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
5-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 63859452

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide?
The IUPAC name of 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide (CID 166181280) is 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide.
What is the SMILES notation for 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide?
The canonical SMILES for 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide is CC1(NC(=O)c2csc(C(=O)NC3(C)CCS(=O)(=O)C3)c2)CCS(=O)(=O)C1.
What is the InChIKey of 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide?
The InChIKey is PJXNRVJAKQTVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S3/c1-15(3-5-26(21,22)9-15)17-13(19)11-7-12(25-8-11)14(20)18-16(2)4-6-27(23,24)10-16/h7-8H,3-6,9-10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide?
2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide has a molecular weight of 434.56 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide is sourced from PubChem (CID 166181280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).