N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H16N2O3S — CID 17174170

IUPACN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCc1c(C)sc(NC(=O)c2ccc3c(c2)OCCO3)c1C#N
InChIInChI=1S/C17H16N2O3S/c1-3-12-10(2)23-17(13(12)9-18)19-16(20)11-4-5-14-15(8-11)22-7-6-21-14/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyJOUZWTVRCCCFDD-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.51
Rot. Bonds3

About N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 17174170) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID17174170
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCc1c(C)sc(NC(=O)c2ccc3c(c2)OCCO3)c1C#N
InChIInChI=1S/C17H16N2O3S/c1-3-12-10(2)23-17(13(12)9-18)19-16(20)11-4-5-14-15(8-11)22-7-6-21-14/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyJOUZWTVRCCCFDD-UHFFFAOYSA-N
XLogP3.51
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzamide
CID 3294417
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 802900
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673535
3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide
CID 4574890
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7166801
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 648943
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2217163
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 5309667
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5096891
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-phenylacetamide
CID 3610658

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 17174170) is N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCCO3)c1C#N.
What is the InChIKey of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JOUZWTVRCCCFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-12-10(2)23-17(13(12)9-18)19-16(20)11-4-5-14-15(8-11)22-7-6-21-14/h4-5,8H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 17174170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).