N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide
C89H72N16O6S11 — CID 157314208
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide
SMILESO=C(NCCc1cccs1)c1cnc2c(S)cccc2c1.O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1.O=C(NCc1cccs1)c1cnc2c(S)cccc2c1.O=C(NCc1ccncc1)c1cnc2c(S)cccc2c1.O=C(NCc1nccs1)c1cnc2c(S)cccc2c1.O=C(Nc1nccs1)c1cnc2c(S)cccc2c1
InChIInChI=1S/C16H13N3OS.C16H14N2OS2.C15H13N3OS2.C15H12N2OS2.C14H11N3OS2.C13H9N3OS2/c20-16(19-9-11-4-6-17-7-5-11)13-8-12-2-1-3-14(21)15(12)18-10-13;19-16(17-7-6-13-4-2-8-21-13)12-9-11-3-1-5-14(20)15(11)18-10-12;19-15(17-5-4-13-16-6-7-21-13)11-8-10-2-1-3-12(20)14(10)18-9-11;18-15(17-9-12-4-2-6-20-12)11-7-10-3-1-5-13(19)14(10)16-8-11;18-14(17-8-12-15-4-5-20-12)10-6-9-2-1-3-11(19)13(9)16-7-10;17-12(16-13-14-4-5-19-13)9-6-8-2-1-3-10(18)11(8)15-7-9/h1-8,10,21H,9H2,(H,19,20);1-5,8-10,20H,6-7H2,(H,17,19);1-3,6-9,20H,4-5H2,(H,17,19);1-8,19H,9H2,(H,17,18);1-7,19H,8H2,(H,17,18);1-7,18H,(H,14,16,17)
InChIKeyBDJYLZWVMAGLOA-UHFFFAOYSA-N
MW1814.40 g/mol
LogP19.02
Rot. Bonds19
About N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide
N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide (PubChem CID 157314208) has the molecular formula C89H72N16O6S11 and a molecular weight of 1814.40 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide.
Molecular Properties
| Compound Name | N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide |
|---|---|
| PubChem CID | 157314208 |
| Molecular Formula | C89H72N16O6S11 |
| Molecular Weight | 1814.40 g/mol |
| Exact Mass | 1812.27 |
| IUPAC Name | N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide |
| SMILES | O=C(NCCc1cccs1)c1cnc2c(S)cccc2c1.O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1.O=C(NCc1cccs1)c1cnc2c(S)cccc2c1.O=C(NCc1ccncc1)c1cnc2c(S)cccc2c1.O=C(NCc1nccs1)c1cnc2c(S)cccc2c1.O=C(Nc1nccs1)c1cnc2c(S)cccc2c1 |
| InChI | InChI=1S/C16H13N3OS.C16H14N2OS2.C15H13N3OS2.C15H12N2OS2.C14H11N3OS2.C13H9N3OS2/c20-16(19-9-11-4-6-17-7-5-11)13-8-12-2-1-3-14(21)15(12)18-10-13;19-16(17-7-6-13-4-2-8-21-13)12-9-11-3-1-5-14(20)15(11)18-10-12;19-15(17-5-4-13-16-6-7-21-13)11-8-10-2-1-3-12(20)14(10)18-9-11;18-15(17-9-12-4-2-6-20-12)11-7-10-3-1-5-13(19)14(10)16-8-11;18-14(17-8-12-15-4-5-20-12)10-6-9-2-1-3-11(19)13(9)16-7-10;17-12(16-13-14-4-5-19-13)9-6-8-2-1-3-10(18)11(8)15-7-9/h1-8,10,21H,9H2,(H,19,20);1-5,8-10,20H,6-7H2,(H,17,19);1-3,6-9,20H,4-5H2,(H,17,19);1-8,19H,9H2,(H,17,18);1-7,19H,8H2,(H,17,18);1-7,18H,(H,14,16,17) |
| InChIKey | BDJYLZWVMAGLOA-UHFFFAOYSA-N |
| XLogP | 19.02 |
| TPSA | 303.50 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1814.40 |
| LogP ≤ 5 | 19.02 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide (CID 157314208) is N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide is O=C(NCCc1cccs1)c1cnc2c(S)cccc2c1.O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1.O=C(NCc1cccs1)c1cnc2c(S)cccc2c1.O=C(NCc1ccncc1)c1cnc2c(S)cccc2c1.O=C(NCc1nccs1)c1cnc2c(S)cccc2c1.O=C(Nc1nccs1)c1cnc2c(S)cccc2c1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide?
The InChIKey is BDJYLZWVMAGLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS.C16H14N2OS2.C15H13N3OS2.C15H12N2OS2.C14H11N3OS2.C13H9N3OS2/c20-16(19-9-11-4-6-17-7-5-11)13-8-12-2-1-3-14(21)15(12)18-10-13;19-16(17-7-6-13-4-2-8-21-13)12-9-11-3-1-5-14(20)15(11)18-10-12;19-15(17-5-4-13-16-6-7-21-13)11-8-10-2-1-3-12(20)14(10)18-9-11;18-15(17-9-12-4-2-6-20-12)11-7-10-3-1-5-13(19)14(10)16-8-11;18-14(17-8-12-15-4-5-20-12)10-6-9-2-1-3-11(19)13(9)16-7-10;17-12(16-13-14-4-5-19-13)9-6-8-2-1-3-10(18)11(8)15-7-9/h1-8,10,21H,9H2,(H,19,20);1-5,8-10,20H,6-7H2,(H,17,19);1-3,6-9,20H,4-5H2,(H,17,19);1-8,19H,9H2,(H,17,18);1-7,19H,8H2,(H,17,18);1-7,18H,(H,14,16,17).
What are the key properties of N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide?
N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide has a molecular weight of 1814.40 g/mol, XLogP of 19.02, 19 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-8-sulfanylquinoline-3-carboxamide;8-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide;8-sulfanyl-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide;8-sulfanyl-N-(2-thiophen-2-ylethyl)quinoline-3-carboxamide;8-sulfanyl-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 157314208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157314208 — identifiers, structure, computed properties (public domain)
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