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

C52H42Br2N2O6S4 — CID 44605667

IUPACethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccc(Br)cc3)sc(SCc3cccc(CSc4sc(C(=O)c5ccc(Br)cc5)c5c(C(=O)OCC)c6c(C)cc(C)cn6c45)c3)c2n2cc(C)cc(C)c12
InChIInChI=1S/C52H42Br2N2O6S4/c1-7-61-49(59)39-37-43(55-23-27(3)20-29(5)41(39)55)51(65-47(37)45(57)33-12-16-35(53)17-13-33)63-25-31-10-9-11-32(22-31)26-64-52-44-38(48(66-52)46(58)34-14-18-36(54)19-15-34)40(50(60)62-8-2)42-30(6)21-28(4)24-56(42)44/h9-24H,7-8,25-26H2,1-6H3
InChIKeyXHVXMIPEXSRKMH-UHFFFAOYSA-N
MW1078.99 g/mol
LogP14.78
Rot. Bonds14

About ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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 44605667) has the molecular formula C52H42Br2N2O6S4 and a molecular weight of 1078.99 g/mol. Its IUPAC name is ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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 Nameethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID44605667
Molecular FormulaC52H42Br2N2O6S4
Molecular Weight1078.99 g/mol
Exact Mass1076.03
IUPAC Nameethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccc(Br)cc3)sc(SCc3cccc(CSc4sc(C(=O)c5ccc(Br)cc5)c5c(C(=O)OCC)c6c(C)cc(C)cn6c45)c3)c2n2cc(C)cc(C)c12
InChIInChI=1S/C52H42Br2N2O6S4/c1-7-61-49(59)39-37-43(55-23-27(3)20-29(5)41(39)55)51(65-47(37)45(57)33-12-16-35(53)17-13-33)63-25-31-10-9-11-32(22-31)26-64-52-44-38(48(66-52)46(58)34-14-18-36(54)19-15-34)40(50(60)62-8-2)42-30(6)21-28(4)24-56(42)44/h9-24H,7-8,25-26H2,1-6H3
InChIKeyXHVXMIPEXSRKMH-UHFFFAOYSA-N
XLogP14.78
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.99
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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
ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate
CID 14708980
ethyl 2-[2-(4-bromobenzoyl)-5-[[3-[[5-(4-bromobenzoyl)-4-(2-ethoxy-2-oxoethyl)-3-(4-methylpyridin-1-ium-1-yl)thiophen-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 44604878
ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
CID 11591788
ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
CID 11306961
diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
CID 101356316
ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10973212
ethyl 1-amino-2-(4-chlorobenzoyl)-5,7-dimethylthieno[2,3-b]indolizine-4-carboxylate
CID 10410242
ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10917890
ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11532170
ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 11061280
ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
CID 10985129

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate (CID 44605667) is ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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(Br)cc3)sc(SCc3cccc(CSc4sc(C(=O)c5ccc(Br)cc5)c5c(C(=O)OCC)c6c(C)cc(C)cn6c45)c3)c2n2cc(C)cc(C)c12.
What is the InChIKey of ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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 XHVXMIPEXSRKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42Br2N2O6S4/c1-7-61-49(59)39-37-43(55-23-27(3)20-29(5)41(39)55)51(65-47(37)45(57)33-12-16-35(53)17-13-33)63-25-31-10-9-11-32(22-31)26-64-52-44-38(48(66-52)46(58)34-14-18-36(54)19-15-34)40(50(60)62-8-2)42-30(6)21-28(4)24-56(42)44/h9-24H,7-8,25-26H2,1-6H3.
What are the key properties of ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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 1078.99 g/mol, XLogP of 14.78, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-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 44605667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).