5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C26H26N2O2S2 — CID 130399398

IUPAC5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc2nc(NCc3cccc(-c4sc5c(c4C(=O)O)CC(C)(C)CC5)c3)sc2c1
InChIInChI=1S/C26H26N2O2S2/c1-15-7-8-19-21(11-15)32-25(28-19)27-14-16-5-4-6-17(12-16)23-22(24(29)30)18-13-26(2,3)10-9-20(18)31-23/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyBXXVMXNSLRLCOH-UHFFFAOYSA-N
MW462.64 g/mol
LogP7.16
Rot. Bonds5

About 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399398) has the molecular formula C26H26N2O2S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399398
Molecular FormulaC26H26N2O2S2
Molecular Weight462.64 g/mol
Exact Mass462.14
IUPAC Name5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc2nc(NCc3cccc(-c4sc5c(c4C(=O)O)CC(C)(C)CC5)c3)sc2c1
InChIInChI=1S/C26H26N2O2S2/c1-15-7-8-19-21(11-15)32-25(28-19)27-14-16-5-4-6-17(12-16)23-22(24(29)30)18-13-26(2,3)10-9-20(18)31-23/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyBXXVMXNSLRLCOH-UHFFFAOYSA-N
XLogP7.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399398) is 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is Cc1ccc2nc(NCc3cccc(-c4sc5c(c4C(=O)O)CC(C)(C)CC5)c3)sc2c1.
What is the InChIKey of 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is BXXVMXNSLRLCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S2/c1-15-7-8-19-21(11-15)32-25(28-19)27-14-16-5-4-6-17(12-16)23-22(24(29)30)18-13-26(2,3)10-9-20(18)31-23/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 462.64 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[3-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).