benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate

C28H23NO4S — CID 134846482

IUPACbenzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate
SMILESCc1ccc2c(c1)c1cc(-c3sc(C)c4c3OCCO4)ccc1n2C(=O)OCc1ccccc1
InChIInChI=1S/C28H23NO4S/c1-17-8-10-23-21(14-17)22-15-20(27-26-25(18(2)34-27)31-12-13-32-26)9-11-24(22)29(23)28(30)33-16-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyTWRATCWWBRCHSR-UHFFFAOYSA-N
MW469.56 g/mol
LogP7.10
Rot. Bonds3

About benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate

benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate (PubChem CID 134846482) has the molecular formula C28H23NO4S and a molecular weight of 469.56 g/mol. Its IUPAC name is benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate
PubChem CID134846482
Molecular FormulaC28H23NO4S
Molecular Weight469.56 g/mol
Exact Mass469.13
IUPAC Namebenzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate
SMILESCc1ccc2c(c1)c1cc(-c3sc(C)c4c3OCCO4)ccc1n2C(=O)OCc1ccccc1
InChIInChI=1S/C28H23NO4S/c1-17-8-10-23-21(14-17)22-15-20(27-26-25(18(2)34-27)31-12-13-32-26)9-11-24(22)29(23)28(30)33-16-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyTWRATCWWBRCHSR-UHFFFAOYSA-N
XLogP7.10
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate?
The IUPAC name of benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate (CID 134846482) is benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate.
What is the SMILES notation for benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate?
The canonical SMILES for benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate is Cc1ccc2c(c1)c1cc(-c3sc(C)c4c3OCCO4)ccc1n2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate?
The InChIKey is TWRATCWWBRCHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4S/c1-17-8-10-23-21(14-17)22-15-20(27-26-25(18(2)34-27)31-12-13-32-26)9-11-24(22)29(23)28(30)33-16-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3.
What are the key properties of benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate?
benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazole-9-carboxylate is sourced from PubChem (CID 134846482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).