4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide

C16H12ClN3OS — CID 24761404

IUPAC4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide
SMILESCN(CCC#N)C(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIInChI=1S/C16H12ClN3OS/c1-20(8-4-7-18)16(21)13-9-11-14(22-13)10-5-2-3-6-12(10)19-15(11)17/h2-3,5-6,9H,4,8H2,1H3
InChIKeyGADHODYBRKBBPU-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.09
Rot. Bonds3

About 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide

4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide (PubChem CID 24761404) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide
PubChem CID24761404
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide
SMILESCN(CCC#N)C(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIInChI=1S/C16H12ClN3OS/c1-20(8-4-7-18)16(21)13-9-11-14(22-13)10-5-2-3-6-12(10)19-15(11)17/h2-3,5-6,9H,4,8H2,1H3
InChIKeyGADHODYBRKBBPU-UHFFFAOYSA-N
XLogP4.09
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide (CID 24761404) is 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide is CN(CCC#N)C(=O)c1cc2c(Cl)nc3ccccc3c2s1.
What is the InChIKey of 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is GADHODYBRKBBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c1-20(8-4-7-18)16(21)13-9-11-14(22-13)10-5-2-3-6-12(10)19-15(11)17/h2-3,5-6,9H,4,8H2,1H3.
What are the key properties of 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide?
4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 329.81 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 24761404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).