4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid

C26H30N2O2S — CID 144887595

IUPAC4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid
SMILESCc1c(N(C2=NC=CCC=C2)c2ccc(C(=O)O)cc2)sc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C26H30N2O2S/c1-17-21-22(26(4,5)15-14-25(21,2)3)31-23(17)28(20-9-7-6-8-16-27-20)19-12-10-18(11-13-19)24(29)30/h7-13,16H,6,14-15H2,1-5H3,(H,29,30)
InChIKeyXXFZVDQLDWWBIV-UHFFFAOYSA-N
MW434.61 g/mol
LogP7.11
Rot. Bonds3

About 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid

4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid (PubChem CID 144887595) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid
PubChem CID144887595
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid
SMILESCc1c(N(C2=NC=CCC=C2)c2ccc(C(=O)O)cc2)sc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C26H30N2O2S/c1-17-21-22(26(4,5)15-14-25(21,2)3)31-23(17)28(20-9-7-6-8-16-27-20)19-12-10-18(11-13-19)24(29)30/h7-13,16H,6,14-15H2,1-5H3,(H,29,30)
InChIKeyXXFZVDQLDWWBIV-UHFFFAOYSA-N
XLogP7.11
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid?
The IUPAC name of 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid (CID 144887595) is 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid is Cc1c(N(C2=NC=CCC=C2)c2ccc(C(=O)O)cc2)sc2c1C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid?
The InChIKey is XXFZVDQLDWWBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-17-21-22(26(4,5)15-14-25(21,2)3)31-23(17)28(20-9-7-6-8-16-27-20)19-12-10-18(11-13-19)24(29)30/h7-13,16H,6,14-15H2,1-5H3,(H,29,30).
What are the key properties of 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid?
4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid has a molecular weight of 434.61 g/mol, XLogP of 7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4H-azepin-7-yl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoic acid is sourced from PubChem (CID 144887595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).