N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane

C23H32ClN3S — CID 170644406

IUPACN-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane
SMILESCC.Cc1csc2c(NCc3ccccc3)cc(Cl)nc12.NC1CCCCC1
InChIInChI=1S/C15H13ClN2S.C6H13N.C2H6/c1-10-9-19-15-12(7-13(16)18-14(10)15)17-8-11-5-3-2-4-6-11;7-6-4-2-1-3-5-6;1-2/h2-7,9H,8H2,1H3,(H,17,18);6H,1-5,7H2;1-2H3
InChIKeyHIDJVBVZDHKQQK-UHFFFAOYSA-N
MW418.05 g/mol
LogP7.17
Rot. Bonds3

About N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane

N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane (PubChem CID 170644406) has the molecular formula C23H32ClN3S and a molecular weight of 418.05 g/mol. Its IUPAC name is N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane.

Molecular Properties

Compound NameN-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane
PubChem CID170644406
Molecular FormulaC23H32ClN3S
Molecular Weight418.05 g/mol
Exact Mass417.20
IUPAC NameN-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane
SMILESCC.Cc1csc2c(NCc3ccccc3)cc(Cl)nc12.NC1CCCCC1
InChIInChI=1S/C15H13ClN2S.C6H13N.C2H6/c1-10-9-19-15-12(7-13(16)18-14(10)15)17-8-11-5-3-2-4-6-11;7-6-4-2-1-3-5-6;1-2/h2-7,9H,8H2,1H3,(H,17,18);6H,1-5,7H2;1-2H3
InChIKeyHIDJVBVZDHKQQK-UHFFFAOYSA-N
XLogP7.17
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.05
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane?
The IUPAC name of N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane (CID 170644406) is N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane.
What is the SMILES notation for N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane?
The canonical SMILES for N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane is CC.Cc1csc2c(NCc3ccccc3)cc(Cl)nc12.NC1CCCCC1.
What is the InChIKey of N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane?
The InChIKey is HIDJVBVZDHKQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S.C6H13N.C2H6/c1-10-9-19-15-12(7-13(16)18-14(10)15)17-8-11-5-3-2-4-6-11;7-6-4-2-1-3-5-6;1-2/h2-7,9H,8H2,1H3,(H,17,18);6H,1-5,7H2;1-2H3.
What are the key properties of N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane?
N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane has a molecular weight of 418.05 g/mol, XLogP of 7.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-3-methylthieno[3,2-b]pyridin-7-amine;cyclohexanamine;ethane is sourced from PubChem (CID 170644406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).