methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate

C38H34N4O4S8 — CID 123618705

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

methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (PubChem CID 123618705) has the molecular formula C38H34N4O4S8 and a molecular weight of 867.25 g/mol. Its IUPAC name is methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
• PubChem CID: 123618705
• Molecular Formula: C38H34N4O4S8
• Molecular Weight: 867.25 g/mol
• Exact Mass: 866.03
• IUPAC Name: methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
• SMILES: COC(=O)c1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(CC(C)C)c(-c5nc6sc(-c7sc(C)cc7CC(C)C)nc6s5)s4)cc3C(=O)OC)nc2s1
• InChI: InChI=1S/C38H34N4O4S8/c1-15(2)9-19-11-17(5)47-25(19)29-39-33-34(51-29)40-30(52-33)26-20(10-16(3)4)13-23(49-26)24-14-22(38(44)46-8)28(50-24)32-42-36-35(54-32)41-31(53-36)27-21(37(43)45-7)12-18(6)48-27/h11-16H,9-10H2,1-8H3
• InChIKey: CNGRBIXWXTUGMV-UHFFFAOYSA-N
• XLogP: 12.99
• 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	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate (CID 123618705) is methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(CC(C)C)c(-c5nc6sc(-c7sc(C)cc7CC(C)C)nc6s5)s4)cc3C(=O)OC)nc2s1.

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

The InChIKey is CNGRBIXWXTUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O4S8/c1-15(2)9-19-11-17(5)47-25(19)29-39-33-34(51-29)40-30(52-33)26-20(10-16(3)4)13-23(49-26)24-14-22(38(44)46-8)28(50-24)32-42-36-35(54-32)41-31(53-36)27-21(37(43)45-7)12-18(6)48-27/h11-16H,9-10H2,1-8H3.

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

methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]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 12.99, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-methoxycarbonyl-5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 123618705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).