4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid

C22H24N2O2S — CID 86761831

IUPAC4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid
SMILESCc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2ncccc12
InChIInChI=1S/C22H24N2O2S/c1-14-18-8-5-13-23-21(18)27-20(14)19(15-6-3-2-4-7-15)24-17-11-9-16(10-12-17)22(25)26/h5,8-13,15,19,24H,2-4,6-7H2,1H3,(H,25,26)
InChIKeyWXNMPLZFZBBXOL-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.04
Rot. Bonds5

About 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid

4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid (PubChem CID 86761831) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid
PubChem CID86761831
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid
SMILESCc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2ncccc12
InChIInChI=1S/C22H24N2O2S/c1-14-18-8-5-13-23-21(18)27-20(14)19(15-6-3-2-4-7-15)24-17-11-9-16(10-12-17)22(25)26/h5,8-13,15,19,24H,2-4,6-7H2,1H3,(H,25,26)
InChIKeyWXNMPLZFZBBXOL-UHFFFAOYSA-N
XLogP6.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid (CID 86761831) is 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid is Cc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2ncccc12.
What is the InChIKey of 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid?
The InChIKey is WXNMPLZFZBBXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-14-18-8-5-13-23-21(18)27-20(14)19(15-6-3-2-4-7-15)24-17-11-9-16(10-12-17)22(25)26/h5,8-13,15,19,24H,2-4,6-7H2,1H3,(H,25,26).
What are the key properties of 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid?
4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid has a molecular weight of 380.51 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 86761831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).