dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate

C23H19NO4S — CID 14437284

IUPACdimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(SCc2ccccc2)c2c([nH]c3ccccc32)c1C(=O)OC
InChIInChI=1S/C23H19NO4S/c1-27-22(25)16-12-18(29-13-14-8-4-3-5-9-14)19-15-10-6-7-11-17(15)24-21(19)20(16)23(26)28-2/h3-12,24H,13H2,1-2H3
InChIKeyJFAYNUWRBUZMPQ-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.19
Rot. Bonds5

About dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate

dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate (PubChem CID 14437284) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate
PubChem CID14437284
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Namedimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(SCc2ccccc2)c2c([nH]c3ccccc32)c1C(=O)OC
InChIInChI=1S/C23H19NO4S/c1-27-22(25)16-12-18(29-13-14-8-4-3-5-9-14)19-15-10-6-7-11-17(15)24-21(19)20(16)23(26)28-2/h3-12,24H,13H2,1-2H3
InChIKeyJFAYNUWRBUZMPQ-UHFFFAOYSA-N
XLogP5.19
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
dimethyl 4-methyl-9H-carbazole-1,3-dicarboxylate
CID 132503759
methyl 2-oxo-10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4,6,8,12,15,17,19-nonaene-12-carboxylate
CID 10593388
methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
CID 129242253
9H-carbazole-1-carboxylic acid;methyl 9H-carbazole-1-carboxylate
CID 175444407
methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937761
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 10-bromo-5,12-dihydroindolo[3,2-c]carbazole-6-carboxylate
CID 102593234
methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 5292677
methyl 9H-pyrido[3,4-b]indole-4-carboxylate
CID 11345149

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate (CID 14437284) is dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate is COC(=O)c1cc(SCc2ccccc2)c2c([nH]c3ccccc32)c1C(=O)OC.
What is the InChIKey of dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate?
The InChIKey is JFAYNUWRBUZMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-27-22(25)16-12-18(29-13-14-8-4-3-5-9-14)19-15-10-6-7-11-17(15)24-21(19)20(16)23(26)28-2/h3-12,24H,13H2,1-2H3.
What are the key properties of dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate?
dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate has a molecular weight of 405.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate is sourced from PubChem (CID 14437284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).