4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide

C25H29N5O2S — CID 10050056

IUPAC4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide
SMILESCN(C)CCNC(=O)c1cccc2c(C(=O)NCCN(C)C)c3sc4ccccc4c3nc12
InChIInChI=1S/C25H29N5O2S/c1-29(2)14-12-26-24(31)18-10-7-9-17-20(25(32)27-13-15-30(3)4)23-22(28-21(17)18)16-8-5-6-11-19(16)33-23/h5-11H,12-15H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyHKRAPPCAVXBLDA-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.19
Rot. Bonds8

About 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide

4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide (PubChem CID 10050056) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide.

Molecular Properties

Compound Name4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide
PubChem CID10050056
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide
SMILESCN(C)CCNC(=O)c1cccc2c(C(=O)NCCN(C)C)c3sc4ccccc4c3nc12
InChIInChI=1S/C25H29N5O2S/c1-29(2)14-12-26-24(31)18-10-7-9-17-20(25(32)27-13-15-30(3)4)23-22(28-21(17)18)16-8-5-6-11-19(16)33-23/h5-11H,12-15H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyHKRAPPCAVXBLDA-UHFFFAOYSA-N
XLogP3.19
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide?
The IUPAC name of 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide (CID 10050056) is 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide.
What is the SMILES notation for 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide?
The canonical SMILES for 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide is CN(C)CCNC(=O)c1cccc2c(C(=O)NCCN(C)C)c3sc4ccccc4c3nc12.
What is the InChIKey of 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide?
The InChIKey is HKRAPPCAVXBLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-29(2)14-12-26-24(31)18-10-7-9-17-20(25(32)27-13-15-30(3)4)23-22(28-21(17)18)16-8-5-6-11-19(16)33-23/h5-11H,12-15H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide?
4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide has a molecular weight of 463.61 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,11-N-bis[2-(dimethylamino)ethyl]-[1]benzothiolo[3,2-b]quinoline-4,11-dicarboxamide is sourced from PubChem (CID 10050056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).