2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline

C32H33NS — CID 102230912

IUPAC2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline
SMILESCCCCc1sc2cc3c(C)nc(-c4ccccc4)c(-c4ccccc4)c3cc2c1CCCC
InChIInChI=1S/C32H33NS/c1-4-6-18-25-27-20-28-26(21-30(27)34-29(25)19-7-5-2)22(3)33-32(24-16-12-9-13-17-24)31(28)23-14-10-8-11-15-23/h8-17,20-21H,4-7,18-19H2,1-3H3
InChIKeyVGAGUKIXMUPGGJ-UHFFFAOYSA-N
MW463.69 g/mol
LogP9.78
Rot. Bonds8

About 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline

2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline (PubChem CID 102230912) has the molecular formula C32H33NS and a molecular weight of 463.69 g/mol. Its IUPAC name is 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline.

Molecular Properties

Compound Name2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline
PubChem CID102230912
Molecular FormulaC32H33NS
Molecular Weight463.69 g/mol
Exact Mass463.23
IUPAC Name2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline
SMILESCCCCc1sc2cc3c(C)nc(-c4ccccc4)c(-c4ccccc4)c3cc2c1CCCC
InChIInChI=1S/C32H33NS/c1-4-6-18-25-27-20-28-26(21-30(27)34-29(25)19-7-5-2)22(3)33-32(24-16-12-9-13-17-24)31(28)23-14-10-8-11-15-23/h8-17,20-21H,4-7,18-19H2,1-3H3
InChIKeyVGAGUKIXMUPGGJ-UHFFFAOYSA-N
XLogP9.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline?
The IUPAC name of 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline (CID 102230912) is 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline.
What is the SMILES notation for 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline?
The canonical SMILES for 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline is CCCCc1sc2cc3c(C)nc(-c4ccccc4)c(-c4ccccc4)c3cc2c1CCCC.
What is the InChIKey of 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline?
The InChIKey is VGAGUKIXMUPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NS/c1-4-6-18-25-27-20-28-26(21-30(27)34-29(25)19-7-5-2)22(3)33-32(24-16-12-9-13-17-24)31(28)23-14-10-8-11-15-23/h8-17,20-21H,4-7,18-19H2,1-3H3.
What are the key properties of 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline?
2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline has a molecular weight of 463.69 g/mol, XLogP of 9.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-8-methyl-5,6-diphenylthieno[3,2-g]isoquinoline is sourced from PubChem (CID 102230912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).