2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate

C38H34N4O4S8 — CID 123725008

About 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate

2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (PubChem CID 123725008) has the molecular formula C38H34N4O4S8 and a molecular weight of 867.25 g/mol. Its IUPAC name is 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
• PubChem CID: 123725008
• Molecular Formula: C38H34N4O4S8
• Molecular Weight: 867.25 g/mol
• Exact Mass: 866.03
• IUPAC Name: 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
• SMILES: Cc1cc(C)c(-c2nc3sc(-c4sc(-c5cc(C(=O)OCC(C)C)c(-c6nc7sc(-c8sc(C)cc8C(=O)OCC(C)C)nc7s6)s5)cc4C)nc3s2)s1
• InChI: InChI=1S/C38H34N4O4S8/c1-15(2)13-45-37(43)21-11-20(8)48-27(21)31-41-35-36(53-31)42-32(54-35)28-22(38(44)46-14-16(3)4)12-24(50-28)23-10-18(6)26(49-23)30-40-34-33(52-30)39-29(51-34)25-17(5)9-19(7)47-25/h9-12,15-16H,13-14H2,1-8H3
• InChIKey: WNERWYSJXZYCPV-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 104.16 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.25
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?

The IUPAC name of 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (CID 123725008) is 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate.

What is the SMILES notation for 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?

The canonical SMILES for 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is Cc1cc(C)c(-c2nc3sc(-c4sc(-c5cc(C(=O)OCC(C)C)c(-c6nc7sc(-c8sc(C)cc8C(=O)OCC(C)C)nc7s6)s5)cc4C)nc3s2)s1.

What is the InChIKey of 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?

The InChIKey is WNERWYSJXZYCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O4S8/c1-15(2)13-45-37(43)21-11-20(8)48-27(21)31-41-35-36(53-31)42-32(54-35)28-22(38(44)46-14-16(3)4)12-24(50-28)23-10-18(6)26(49-23)30-40-34-33(52-30)39-29(51-34)25-17(5)9-19(7)47-25/h9-12,15-16H,13-14H2,1-8H3.

What are the key properties of 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate?

2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate has a molecular weight of 867.25 g/mol, XLogP of 13.26, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[5-[5-[5-[2-(3,5-dimethylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-methylthiophen-2-yl]-3-(2-methylpropoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 123725008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).