2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide

C37H26N6O2S4 — CID 91046553

IUPAC2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide
SMILESCc1csc(-c2sccc2NC(=O)C(c2cccc3cnccc23)C(C(=O)Nc2ccsc2-c2cscn2)c2cccc3cnccc23)n1
InChIInChI=1S/C37H26N6O2S4/c1-21-18-49-37(41-21)34-29(11-15-48-34)43-36(45)32(27-7-3-5-23-17-39-13-9-25(23)27)31(26-6-2-4-22-16-38-12-8-24(22)26)35(44)42-28-10-14-47-33(28)30-19-46-20-40-30/h2-20,31-32H,1H3,(H,42,44)(H,43,45)
InChIKeyOREZIBNBCJMERE-UHFFFAOYSA-N
MW714.92 g/mol
LogP9.61
Rot. Bonds9

About 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide

2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide (PubChem CID 91046553) has the molecular formula C37H26N6O2S4 and a molecular weight of 714.92 g/mol. Its IUPAC name is 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide.

Molecular Properties

Compound Name2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide
PubChem CID91046553
Molecular FormulaC37H26N6O2S4
Molecular Weight714.92 g/mol
Exact Mass714.10
IUPAC Name2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide
SMILESCc1csc(-c2sccc2NC(=O)C(c2cccc3cnccc23)C(C(=O)Nc2ccsc2-c2cscn2)c2cccc3cnccc23)n1
InChIInChI=1S/C37H26N6O2S4/c1-21-18-49-37(41-21)34-29(11-15-48-34)43-36(45)32(27-7-3-5-23-17-39-13-9-25(23)27)31(26-6-2-4-22-16-38-12-8-24(22)26)35(44)42-28-10-14-47-33(28)30-19-46-20-40-30/h2-20,31-32H,1H3,(H,42,44)(H,43,45)
InChIKeyOREZIBNBCJMERE-UHFFFAOYSA-N
XLogP9.61
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.92
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide?
The IUPAC name of 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide (CID 91046553) is 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide.
What is the SMILES notation for 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide?
The canonical SMILES for 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide is Cc1csc(-c2sccc2NC(=O)C(c2cccc3cnccc23)C(C(=O)Nc2ccsc2-c2cscn2)c2cccc3cnccc23)n1.
What is the InChIKey of 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide?
The InChIKey is OREZIBNBCJMERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N6O2S4/c1-21-18-49-37(41-21)34-29(11-15-48-34)43-36(45)32(27-7-3-5-23-17-39-13-9-25(23)27)31(26-6-2-4-22-16-38-12-8-24(22)26)35(44)42-28-10-14-47-33(28)30-19-46-20-40-30/h2-20,31-32H,1H3,(H,42,44)(H,43,45).
What are the key properties of 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide?
2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide has a molecular weight of 714.92 g/mol, XLogP of 9.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(isoquinolin-5-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]-N'-[2-(1,3-thiazol-4-yl)thiophen-3-yl]butanediamide is sourced from PubChem (CID 91046553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).