N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide

C16H16N2O5S — CID 169006752

IUPACN-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)NC2SC(C)=CC2C#N)c(OC)c2c1OCO2
InChIInChI=1S/C16H16N2O5S/c1-8-4-9(6-17)16(24-8)18-15(19)10-5-11(20-2)13-14(12(10)21-3)23-7-22-13/h4-5,9,16H,7H2,1-3H3,(H,18,19)
InChIKeyQVXQQBBNUXJIFP-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.28
Rot. Bonds4

About N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide

N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide (PubChem CID 169006752) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide
PubChem CID169006752
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC NameN-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)NC2SC(C)=CC2C#N)c(OC)c2c1OCO2
InChIInChI=1S/C16H16N2O5S/c1-8-4-9(6-17)16(24-8)18-15(19)10-5-11(20-2)13-14(12(10)21-3)23-7-22-13/h4-5,9,16H,7H2,1-3H3,(H,18,19)
InChIKeyQVXQQBBNUXJIFP-UHFFFAOYSA-N
XLogP2.28
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide (CID 169006752) is N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)NC2SC(C)=CC2C#N)c(OC)c2c1OCO2.
What is the InChIKey of N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide?
The InChIKey is QVXQQBBNUXJIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-8-4-9(6-17)16(24-8)18-15(19)10-5-11(20-2)13-14(12(10)21-3)23-7-22-13/h4-5,9,16H,7H2,1-3H3,(H,18,19).
What are the key properties of N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide?
N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 169006752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).