5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C15H14ClNO3S — CID 31791583

IUPAC5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCN(Cc1ccsc1)C(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H14ClNO3S/c1-17(8-10-2-5-21-9-10)15(18)11-6-12(16)14-13(7-11)19-3-4-20-14/h2,5-7,9H,3-4,8H2,1H3
InChIKeyJVAKZWGRNNTEAL-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.44
Rot. Bonds3

About 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 31791583) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID31791583
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCN(Cc1ccsc1)C(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H14ClNO3S/c1-17(8-10-2-5-21-9-10)15(18)11-6-12(16)14-13(7-11)19-3-4-20-14/h2,5-7,9H,3-4,8H2,1H3
InChIKeyJVAKZWGRNNTEAL-UHFFFAOYSA-N
XLogP3.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 35152215
5-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8967446
2,6-dichloro-N-methyl-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
CID 43396649
3-chloro-4,5-dimethoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 18110375
5,6-dichloro-N-methyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
CID 43396646
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
5-chloro-6-hydrazinyl-N-methyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
CID 62243030
6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46437367
5-chloro-N-methyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86920331
7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8967170
7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39859557
2-chloro-6-hydrazinyl-N-methyl-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
CID 62241591

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 31791583) is 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CN(Cc1ccsc1)C(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is JVAKZWGRNNTEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-17(8-10-2-5-21-9-10)15(18)11-6-12(16)14-13(7-11)19-3-4-20-14/h2,5-7,9H,3-4,8H2,1H3.
What are the key properties of 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 323.80 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 31791583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).