ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate

C25H20BrNO3S2 — CID 11591788

IUPACethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
SMILESCC#CCSc1sc(C(=O)c2ccc(Br)cc2)c2c(C(=O)OCC)c3cc(C)ccn3c12
InChIInChI=1S/C25H20BrNO3S2/c1-4-6-13-31-25-21-20(23(32-25)22(28)16-7-9-17(26)10-8-16)19(24(29)30-5-2)18-14-15(3)11-12-27(18)21/h7-12,14H,5,13H2,1-3H3
InChIKeySRQRPZKJLGQHKJ-UHFFFAOYSA-N
MW526.48 g/mol
LogP6.75
Rot. Bonds6

About ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate

ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11591788) has the molecular formula C25H20BrNO3S2 and a molecular weight of 526.48 g/mol. Its IUPAC name is ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID11591788
Molecular FormulaC25H20BrNO3S2
Molecular Weight526.48 g/mol
Exact Mass525.01
IUPAC Nameethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
SMILESCC#CCSc1sc(C(=O)c2ccc(Br)cc2)c2c(C(=O)OCC)c3cc(C)ccn3c12
InChIInChI=1S/C25H20BrNO3S2/c1-4-6-13-31-25-21-20(23(32-25)22(28)16-7-9-17(26)10-8-16)19(24(29)30-5-2)18-14-15(3)11-12-27(18)21/h7-12,14H,5,13H2,1-3H3
InChIKeySRQRPZKJLGQHKJ-UHFFFAOYSA-N
XLogP6.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate with MolForge

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Related Compounds

ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11532170
potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
CID 23672190
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
ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10917890
ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate
CID 11146028
ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
CID 11306961
ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10973212
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
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
diethyl 2-[2-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylethylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11006762
ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate
CID 14708980
ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
CID 101053717

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate (CID 11591788) is ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate is CC#CCSc1sc(C(=O)c2ccc(Br)cc2)c2c(C(=O)OCC)c3cc(C)ccn3c12.
What is the InChIKey of ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is SRQRPZKJLGQHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO3S2/c1-4-6-13-31-25-21-20(23(32-25)22(28)16-7-9-17(26)10-8-16)19(24(29)30-5-2)18-14-15(3)11-12-27(18)21/h7-12,14H,5,13H2,1-3H3.
What are the key properties of ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 526.48 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11591788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).