ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate

C43H46O9S4 — CID 129061299

About ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate

ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate (PubChem CID 129061299) has the molecular formula C43H46O9S4 and a molecular weight of 835.10 g/mol. Its IUPAC name is ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate
• PubChem CID: 129061299
• Molecular Formula: C43H46O9S4
• Molecular Weight: 835.10 g/mol
• Exact Mass: 834.20
• IUPAC Name: ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate
• SMILES: CCOC(=O)Cc1cc(-c2c(OC)cccc2OC(C)C)sc1-c1sc2c(OC)c(-c3sc(-c4c(OC)cccc4OC(C)C)cc3CC(C)=O)sc2c1OC
• InChI: InChI=1S/C43H46O9S4/c1-11-50-33(45)21-26-20-32(35-28(47-8)15-13-17-30(35)52-23(4)5)54-39(26)41-37(49-10)43-42(56-41)36(48-9)40(55-43)38-25(18-24(6)44)19-31(53-38)34-27(46-7)14-12-16-29(34)51-22(2)3/h12-17,19-20,22-23H,11,18,21H2,1-10H3
• InChIKey: VVBFBBLUDMCNFT-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 98.75 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.10
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate (CID 129061299) is ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate is CCOC(=O)Cc1cc(-c2c(OC)cccc2OC(C)C)sc1-c1sc2c(OC)c(-c3sc(-c4c(OC)cccc4OC(C)C)cc3CC(C)=O)sc2c1OC.

What is the InChIKey of ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?

The InChIKey is VVBFBBLUDMCNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O9S4/c1-11-50-33(45)21-26-20-32(35-28(47-8)15-13-17-30(35)52-23(4)5)54-39(26)41-37(49-10)43-42(56-41)36(48-9)40(55-43)38-25(18-24(6)44)19-31(53-38)34-27(46-7)14-12-16-29(34)51-22(2)3/h12-17,19-20,22-23H,11,18,21H2,1-10H3.

What are the key properties of ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?

ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate has a molecular weight of 835.10 g/mol, XLogP of 11.60, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3,6-dimethoxy-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-(2-oxopropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate is sourced from PubChem (CID 129061299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).