1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one

C20H19N3OS — CID 175824598

IUPAC1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one
SMILESCc1ccc2sc3cnc4cccc(NCCCN)c4c3c(=O)c2c1
InChIInChI=1S/C20H19N3OS/c1-12-6-7-16-13(10-12)20(24)19-17(25-16)11-23-15-5-2-4-14(18(15)19)22-9-3-8-21/h2,4-7,10-11,22H,3,8-9,21H2,1H3
InChIKeyCBPMLASYULNGAV-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.03
Rot. Bonds4

About 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one

1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one (PubChem CID 175824598) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one
PubChem CID175824598
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one
SMILESCc1ccc2sc3cnc4cccc(NCCCN)c4c3c(=O)c2c1
InChIInChI=1S/C20H19N3OS/c1-12-6-7-16-13(10-12)20(24)19-17(25-16)11-23-15-5-2-4-14(18(15)19)22-9-3-8-21/h2,4-7,10-11,22H,3,8-9,21H2,1H3
InChIKeyCBPMLASYULNGAV-UHFFFAOYSA-N
XLogP4.03
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one (CID 175824598) is 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one is Cc1ccc2sc3cnc4cccc(NCCCN)c4c3c(=O)c2c1.
What is the InChIKey of 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one?
The InChIKey is CBPMLASYULNGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-12-6-7-16-13(10-12)20(24)19-17(25-16)11-23-15-5-2-4-14(18(15)19)22-9-3-8-21/h2,4-7,10-11,22H,3,8-9,21H2,1H3.
What are the key properties of 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one?
1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one has a molecular weight of 349.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropylamino)-10-methylthiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 175824598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).