2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C21H21Cl2N3OS — CID 44534566

IUPAC2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2cc3c(Cl)cccc3s2)[nH]c2ccccc12
InChIInChI=1S/C21H20ClN3OS.ClH/c22-17-6-3-8-20-16(17)11-14(27-20)13-23-9-4-10-24-21-12-19(26)15-5-1-2-7-18(15)25-21;/h1-3,5-8,11-12,23H,4,9-10,13H2,(H2,24,25,26);1H
InChIKeyMHKXWVFVUGPYEP-UHFFFAOYSA-N
MW434.39 g/mol
LogP5.41
Rot. Bonds7

About 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44534566) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44534566
Molecular FormulaC21H21Cl2N3OS
Molecular Weight434.39 g/mol
Exact Mass433.08
IUPAC Name2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2cc3c(Cl)cccc3s2)[nH]c2ccccc12
InChIInChI=1S/C21H20ClN3OS.ClH/c22-17-6-3-8-20-16(17)11-14(27-20)13-23-9-4-10-24-21-12-19(26)15-5-1-2-7-18(15)25-21;/h1-3,5-8,11-12,23H,4,9-10,13H2,(H2,24,25,26);1H
InChIKeyMHKXWVFVUGPYEP-UHFFFAOYSA-N
XLogP5.41
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44534566) is 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cl.O=c1cc(NCCCNCc2cc3c(Cl)cccc3s2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is MHKXWVFVUGPYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS.ClH/c22-17-6-3-8-20-16(17)11-14(27-20)13-23-9-4-10-24-21-12-19(26)15-5-1-2-7-18(15)25-21;/h1-3,5-8,11-12,23H,4,9-10,13H2,(H2,24,25,26);1H.
What are the key properties of 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 434.39 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44534566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).