[4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C23H21NO4S — CID 19484408

IUPAC[4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc2c(c1)CCCN2C(=O)c1cc(COc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H21NO4S/c1-15-4-6-19-17(9-15)3-2-8-24(19)23(25)22-10-16(13-29-22)12-26-18-5-7-20-21(11-18)28-14-27-20/h4-7,9-11,13H,2-3,8,12,14H2,1H3
InChIKeyMOCXWSIYYKGXFC-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.96
Rot. Bonds4

About [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

[4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 19484408) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID19484408
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc2c(c1)CCCN2C(=O)c1cc(COc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H21NO4S/c1-15-4-6-19-17(9-15)3-2-8-24(19)23(25)22-10-16(13-29-22)12-26-18-5-7-20-21(11-18)28-14-27-20/h4-7,9-11,13H,2-3,8,12,14H2,1H3
InChIKeyMOCXWSIYYKGXFC-UHFFFAOYSA-N
XLogP4.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19500836
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19488632
4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methylphenyl)thiophene-2-carboxamide
CID 19484399
[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19494531
4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 19484345
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496839
(2,5-dimethylfuran-3-yl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 27212095
[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19445381
2-(4-fluorophenoxy)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112762093
(2,4-dihydroxyphenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 103608124
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483759
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483784

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 19484408) is [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1ccc2c(c1)CCCN2C(=O)c1cc(COc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is MOCXWSIYYKGXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-15-4-6-19-17(9-15)3-2-8-24(19)23(25)22-10-16(13-29-22)12-26-18-5-7-20-21(11-18)28-14-27-20/h4-7,9-11,13H,2-3,8,12,14H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
[4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 407.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 19484408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).