N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C14H13NO3S — CID 2971361

IUPACN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13NO3S/c16-14(15-9-11-2-1-7-19-11)10-3-4-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,9H2,(H,15,16)
InChIKeyTXXGZEHIAFFWIV-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.45
Rot. Bonds3

About N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2971361) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2971361
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC NameN-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13NO3S/c16-14(15-9-11-2-1-7-19-11)10-3-4-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,9H2,(H,15,16)
InChIKeyTXXGZEHIAFFWIV-UHFFFAOYSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2971361) is N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is TXXGZEHIAFFWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-14(15-9-11-2-1-7-19-11)10-3-4-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,9H2,(H,15,16).
What are the key properties of N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2971361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).