5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid

C27H26N2O2S — CID 142153117

IUPAC5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)nc1
InChIInChI=1S/C27H26N2O2S/c1-26(2)11-12-27(3,4)19-14-23-17(13-18(19)26)24(16-9-10-21(25(30)31)28-15-16)29-20-7-5-6-8-22(20)32-23/h5-10,13-15H,11-12H2,1-4H3,(H,30,31)
InChIKeyLPYDLKUKJFEQEZ-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.76
Rot. Bonds2

About 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid

5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid (PubChem CID 142153117) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid
PubChem CID142153117
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)nc1
InChIInChI=1S/C27H26N2O2S/c1-26(2)11-12-27(3,4)19-14-23-17(13-18(19)26)24(16-9-10-21(25(30)31)28-15-16)29-20-7-5-6-8-22(20)32-23/h5-10,13-15H,11-12H2,1-4H3,(H,30,31)
InChIKeyLPYDLKUKJFEQEZ-UHFFFAOYSA-N
XLogP6.76
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid (CID 142153117) is 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid?
The InChIKey is LPYDLKUKJFEQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-26(2)11-12-27(3,4)19-14-23-17(13-18(19)26)24(16-9-10-21(25(30)31)28-15-16)29-20-7-5-6-8-22(20)32-23/h5-10,13-15H,11-12H2,1-4H3,(H,30,31).
What are the key properties of 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid?
5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid has a molecular weight of 442.58 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 142153117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).