potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate

C21H15ClKNO3S2 — CID 23672190

IUPACpotassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
SMILESCCOC(=O)c1c2c(C(=O)c3ccc(Cl)cc3)sc([S-])c2n2ccc(C)cc12.[K+]
InChIInChI=1S/C21H16ClNO3S2.K/c1-3-26-20(25)15-14-10-11(2)8-9-23(14)17-16(15)19(28-21(17)27)18(24)12-4-6-13(22)7-5-12;/h4-10,27H,3H2,1-2H3;/q;+1/p-1
InChIKeySWFBIIRDKTUBFM-UHFFFAOYSA-M
MW468.04 g/mol
LogP2.43
Rot. Bonds4

About potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate

potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate (PubChem CID 23672190) has the molecular formula C21H15ClKNO3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate.

Molecular Properties

Compound Namepotassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
PubChem CID23672190
Molecular FormulaC21H15ClKNO3S2
Molecular Weight468.04 g/mol
Exact Mass466.98
IUPAC Namepotassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
SMILESCCOC(=O)c1c2c(C(=O)c3ccc(Cl)cc3)sc([S-])c2n2ccc(C)cc12.[K+]
InChIInChI=1S/C21H16ClNO3S2.K/c1-3-26-20(25)15-14-10-11(2)8-9-23(14)17-16(15)19(28-21(17)27)18(24)12-4-6-13(22)7-5-12;/h4-10,27H,3H2,1-2H3;/q;+1/p-1
InChIKeySWFBIIRDKTUBFM-UHFFFAOYSA-M
XLogP2.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11532170
ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
CID 11591788
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10973212
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 1-amino-2-(4-chlorobenzoyl)-5,7-dimethylthieno[2,3-b]indolizine-4-carboxylate
CID 10410242
diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11082848
diethyl 2-[2-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylethylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11006762
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
diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11083100
diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
CID 14708955

Frequently Asked Questions

What is the IUPAC name of potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate?
The IUPAC name of potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate (CID 23672190) is potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate.
What is the SMILES notation for potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate?
The canonical SMILES for potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate is CCOC(=O)c1c2c(C(=O)c3ccc(Cl)cc3)sc([S-])c2n2ccc(C)cc12.[K+].
What is the InChIKey of potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate?
The InChIKey is SWFBIIRDKTUBFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16ClNO3S2.K/c1-3-26-20(25)15-14-10-11(2)8-9-23(14)17-16(15)19(28-21(17)27)18(24)12-4-6-13(22)7-5-12;/h4-10,27H,3H2,1-2H3;/q;+1/p-1.
What are the key properties of potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate?
potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate has a molecular weight of 468.04 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate is sourced from PubChem (CID 23672190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).