2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine

C21H18ClN5S — CID 3075351

IUPAC2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine
SMILESCCNCCc1nc2cc(Cl)ccc2c2nn(-c3nc4ccccc4s3)cc12
InChIInChI=1S/C21H18ClN5S/c1-2-23-10-9-16-15-12-27(21-25-17-5-3-4-6-19(17)28-21)26-20(15)14-8-7-13(22)11-18(14)24-16/h3-8,11-12,23H,2,9-10H2,1H3
InChIKeyASZCMPLKWRQVRG-UHFFFAOYSA-N
MW407.93 g/mol
LogP4.99
Rot. Bonds5

About 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine

2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine (PubChem CID 3075351) has the molecular formula C21H18ClN5S and a molecular weight of 407.93 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine
PubChem CID3075351
Molecular FormulaC21H18ClN5S
Molecular Weight407.93 g/mol
Exact Mass407.10
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine
SMILESCCNCCc1nc2cc(Cl)ccc2c2nn(-c3nc4ccccc4s3)cc12
InChIInChI=1S/C21H18ClN5S/c1-2-23-10-9-16-15-12-27(21-25-17-5-3-4-6-19(17)28-21)26-20(15)14-8-7-13(22)11-18(14)24-16/h3-8,11-12,23H,2,9-10H2,1H3
InChIKeyASZCMPLKWRQVRG-UHFFFAOYSA-N
XLogP4.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine (CID 3075351) is 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine is CCNCCc1nc2cc(Cl)ccc2c2nn(-c3nc4ccccc4s3)cc12.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine?
The InChIKey is ASZCMPLKWRQVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5S/c1-2-23-10-9-16-15-12-27(21-25-17-5-3-4-6-19(17)28-21)26-20(15)14-8-7-13(22)11-18(14)24-16/h3-8,11-12,23H,2,9-10H2,1H3.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine?
2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine has a molecular weight of 407.93 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]-N-ethylethanamine is sourced from PubChem (CID 3075351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).