2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide

C18H17NO6S2 — CID 123709562

IUPAC2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)Cc1csc2cc(OCc3ccc(O)cc3O)ccc12
InChIInChI=1S/C18H17NO6S2/c1-27(23,24)19-18(22)6-12-10-26-17-8-14(4-5-15(12)17)25-9-11-2-3-13(20)7-16(11)21/h2-5,7-8,10,20-21H,6,9H2,1H3,(H,19,22)
InChIKeySULYTPJOEAVTOK-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.51
Rot. Bonds6

About 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide

2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide (PubChem CID 123709562) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide
PubChem CID123709562
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC Name2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)Cc1csc2cc(OCc3ccc(O)cc3O)ccc12
InChIInChI=1S/C18H17NO6S2/c1-27(23,24)19-18(22)6-12-10-26-17-8-14(4-5-15(12)17)25-9-11-2-3-13(20)7-16(11)21/h2-5,7-8,10,20-21H,6,9H2,1H3,(H,19,22)
InChIKeySULYTPJOEAVTOK-UHFFFAOYSA-N
XLogP2.51
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid
CID 162168859
2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid
CID 123759274
methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate
CID 54509660
3-[(4-chlorophenoxy)methyl]-1-benzothiophen-5-ol
CID 117174755
3-[(3-fluorophenoxy)methyl]-1-benzothiophen-5-ol
CID 117174734
ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
CID 118667040
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
CID 20770858
methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate
CID 123497165
3-[(2-hydroxyphenoxy)methyl]-1-benzothiophen-5-ol
CID 117174722
methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate
CID 168874106

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide (CID 123709562) is 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)Cc1csc2cc(OCc3ccc(O)cc3O)ccc12.
What is the InChIKey of 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide?
The InChIKey is SULYTPJOEAVTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S2/c1-27(23,24)19-18(22)6-12-10-26-17-8-14(4-5-15(12)17)25-9-11-2-3-13(20)7-16(11)21/h2-5,7-8,10,20-21H,6,9H2,1H3,(H,19,22).
What are the key properties of 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide?
2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide has a molecular weight of 407.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 123709562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).