2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C22H21N3O4S3 — CID 4786981

IUPAC2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1nc2c(cc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ccsc32)s1
InChIInChI=1S/C22H21N3O4S3/c1-14-23-21-19(31-14)12-18(17-8-11-30-22(17)21)29-13-20(26)24-15-4-6-16(7-5-15)32(27,28)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,26)
InChIKeyBPIPQKRESFJTEU-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.62
Rot. Bonds6

About 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4786981) has the molecular formula C22H21N3O4S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4786981
Molecular FormulaC22H21N3O4S3
Molecular Weight487.63 g/mol
Exact Mass487.07
IUPAC Name2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1nc2c(cc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ccsc32)s1
InChIInChI=1S/C22H21N3O4S3/c1-14-23-21-19(31-14)12-18(17-8-11-30-22(17)21)29-13-20(26)24-15-4-6-16(7-5-15)32(27,28)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,26)
InChIKeyBPIPQKRESFJTEU-UHFFFAOYSA-N
XLogP4.62
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[3-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]phenyl]acetamide
CID 55694116
N-(5-acetamido-2-fluorophenyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 55706842
1-methyl-3-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]urea
CID 75479913
2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 51173449
2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide
CID 95143080
2-(2,6-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2212028
2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[3-(1,3-oxazol-5-yl)phenyl]acetamide
CID 55989911
2-naphthalen-1-yloxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1013950
2,4-difluoro-5-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]benzamide
CID 56570758
N-(3,4-dimethylphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394212
2-fluoro-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]benzohydrazide
CID 46489302
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4786981) is 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is Cc1nc2c(cc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ccsc32)s1.
What is the InChIKey of 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is BPIPQKRESFJTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S3/c1-14-23-21-19(31-14)12-18(17-8-11-30-22(17)21)29-13-20(26)24-15-4-6-16(7-5-15)32(27,28)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,26).
What are the key properties of 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 487.63 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4786981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).