N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide

C27H25N3O2S — CID 10962017

IUPACN-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
SMILESCN(C)CCCN(C(=O)c1ccc2c(c1)sc1c(=O)[nH]c3ccccc3c12)c1ccccc1
InChIInChI=1S/C27H25N3O2S/c1-29(2)15-8-16-30(19-9-4-3-5-10-19)27(32)18-13-14-21-23(17-18)33-25-24(21)20-11-6-7-12-22(20)28-26(25)31/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,28,31)
InChIKeyAUIFTKWSIVJRRJ-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.49
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide

N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide (PubChem CID 10962017) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
PubChem CID10962017
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
SMILESCN(C)CCCN(C(=O)c1ccc2c(c1)sc1c(=O)[nH]c3ccccc3c12)c1ccccc1
InChIInChI=1S/C27H25N3O2S/c1-29(2)15-8-16-30(19-9-4-3-5-10-19)27(32)18-13-14-21-23(17-18)33-25-24(21)20-11-6-7-12-22(20)28-26(25)31/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,28,31)
InChIKeyAUIFTKWSIVJRRJ-UHFFFAOYSA-N
XLogP5.49
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide (CID 10962017) is N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide is CN(C)CCCN(C(=O)c1ccc2c(c1)sc1c(=O)[nH]c3ccccc3c12)c1ccccc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide?
The InChIKey is AUIFTKWSIVJRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-29(2)15-8-16-30(19-9-4-3-5-10-19)27(32)18-13-14-21-23(17-18)33-25-24(21)20-11-6-7-12-22(20)28-26(25)31/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide?
N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide is sourced from PubChem (CID 10962017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).