ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate

C52H42Cl2N2O6S4 — CID 44606698

About ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate

ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 44606698) has the molecular formula C52H42Cl2N2O6S4 and a molecular weight of 990.09 g/mol. Its IUPAC name is ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
• PubChem CID: 44606698
• Molecular Formula: C52H42Cl2N2O6S4
• Molecular Weight: 990.09 g/mol
• Exact Mass: 988.13
• IUPAC Name: ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
• SMILES: CCOC(=O)c1c2c(C(=O)c3ccc(Cl)cc3)sc(SCc3ccc(CSc4sc(C(=O)c5ccc(Cl)cc5)c5c(C(=O)OCC)c6c(C)cc(C)cn6c45)cc3)c2n2cc(C)cc(C)c12
• InChI: InChI=1S/C52H42Cl2N2O6S4/c1-7-61-49(59)39-37-43(55-23-27(3)21-29(5)41(39)55)51(65-47(37)45(57)33-13-17-35(53)18-14-33)63-25-31-9-11-32(12-10-31)26-64-52-44-38(48(66-52)46(58)34-15-19-36(54)20-16-34)40(50(60)62-8-2)42-30(6)22-28(4)24-56(42)44/h9-24H,7-8,25-26H2,1-6H3
• InChIKey: GZCZMPZNTVAYJN-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 95.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.09
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate?

The IUPAC name of ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate (CID 44606698) is ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate.

What is the SMILES notation for ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate?

The canonical SMILES for ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate is CCOC(=O)c1c2c(C(=O)c3ccc(Cl)cc3)sc(SCc3ccc(CSc4sc(C(=O)c5ccc(Cl)cc5)c5c(C(=O)OCC)c6c(C)cc(C)cn6c45)cc3)c2n2cc(C)cc(C)c12.

What is the InChIKey of ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate?

The InChIKey is GZCZMPZNTVAYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42Cl2N2O6S4/c1-7-61-49(59)39-37-43(55-23-27(3)21-29(5)41(39)55)51(65-47(37)45(57)33-13-17-35(53)18-14-33)63-25-31-9-11-32(12-10-31)26-64-52-44-38(48(66-52)46(58)34-15-19-36(54)20-16-34)40(50(60)62-8-2)42-30(6)22-28(4)24-56(42)44/h9-24H,7-8,25-26H2,1-6H3.

What are the key properties of ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate?

ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 990.09 g/mol, XLogP of 14.56, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 44606698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).