5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole

C19H18O5S2 — CID 163844372

IUPAC5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole
SMILESCOc1ccc2sc(S(C)(=O)=O)c(C)c2c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18O5S2/c1-11-18-13(8-12-4-5-15-16(9-12)24-10-23-15)14(22-2)6-7-17(18)25-19(11)26(3,20)21/h4-7,9H,8,10H2,1-3H3
InChIKeyOOVHTXWFXKWVBV-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.94
Rot. Bonds4

About 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole

5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole (PubChem CID 163844372) has the molecular formula C19H18O5S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole
PubChem CID163844372
Molecular FormulaC19H18O5S2
Molecular Weight390.48 g/mol
Exact Mass390.06
IUPAC Name5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole
SMILESCOc1ccc2sc(S(C)(=O)=O)c(C)c2c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18O5S2/c1-11-18-13(8-12-4-5-15-16(9-12)24-10-23-15)14(22-2)6-7-17(18)25-19(11)26(3,20)21/h4-7,9H,8,10H2,1-3H3
InChIKeyOOVHTXWFXKWVBV-UHFFFAOYSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
(2R)-2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-2,6-dimethylphenyl]sulfonylamino]-N-hydroxy-3-(methanesulfonamido)propanamide
CID 56983173
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110601258
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide
CID 1288488
4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide
CID 90101734
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole?
The IUPAC name of 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole (CID 163844372) is 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole is COc1ccc2sc(S(C)(=O)=O)c(C)c2c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole?
The InChIKey is OOVHTXWFXKWVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S2/c1-11-18-13(8-12-4-5-15-16(9-12)24-10-23-15)14(22-2)6-7-17(18)25-19(11)26(3,20)21/h4-7,9H,8,10H2,1-3H3.
What are the key properties of 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole?
5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole has a molecular weight of 390.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-3-methyl-2-methylsulfonyl-1-benzothiophen-4-yl)methyl]-1,3-benzodioxole is sourced from PubChem (CID 163844372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).