4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole

C36H20N6OS4 — CID 140997304

About 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole

4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole (PubChem CID 140997304) has the molecular formula C36H20N6OS4 and a molecular weight of 680.87 g/mol. Its IUPAC name is 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole.

Molecular Properties

• Compound Name: 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole
• PubChem CID: 140997304
• Molecular Formula: C36H20N6OS4
• Molecular Weight: 680.87 g/mol
• Exact Mass: 680.06
• IUPAC Name: 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole
• SMILES: c1c[nH]c(-c2cc3oc(Sc4cccc5ccccc45)c(-c4cccc5[nH]nnc45)c3c(-c3csnn3)c2-c2cc3sccc3s2)c1
• InChI: InChI=1S/C36H20N6OS4/c1-2-8-20-19(6-1)7-3-12-27(20)47-36-32(21-9-4-10-24-35(21)40-41-38-24)34-26(43-36)16-22(23-11-5-14-37-23)31(33(34)25-18-45-42-39-25)30-17-29-28(46-30)13-15-44-29/h1-18,37H,(H,38,40,41)
• InChIKey: AUFUZMJNXXSLCN-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.87
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole?

The IUPAC name of 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole (CID 140997304) is 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole.

What is the SMILES notation for 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole?

The canonical SMILES for 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole is c1c[nH]c(-c2cc3oc(Sc4cccc5ccccc45)c(-c4cccc5[nH]nnc45)c3c(-c3csnn3)c2-c2cc3sccc3s2)c1.

What is the InChIKey of 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole?

The InChIKey is AUFUZMJNXXSLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6OS4/c1-2-8-20-19(6-1)7-3-12-27(20)47-36-32(21-9-4-10-24-35(21)40-41-38-24)34-26(43-36)16-22(23-11-5-14-37-23)31(33(34)25-18-45-42-39-25)30-17-29-28(46-30)13-15-44-29/h1-18,37H,(H,38,40,41).

What are the key properties of 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole?

4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole has a molecular weight of 680.87 g/mol, XLogP of 11.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole is sourced from PubChem (CID 140997304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).