3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

C24H33NO3S — CID 146268912

IUPAC3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2ccc(OC)cc2S(=O)(=O)C1
InChIInChI=1S/C24H33NO3S/c1-4-6-15-24(16-7-5-2)18-25(20-11-9-8-10-12-20)22-14-13-21(28-3)17-23(22)29(26,27)19-24/h8-14,17H,4-7,15-16,18-19H2,1-3H3
InChIKeyGHYKVIXXHWPTHL-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.99
Rot. Bonds8

About 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 146268912) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID146268912
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2ccc(OC)cc2S(=O)(=O)C1
InChIInChI=1S/C24H33NO3S/c1-4-6-15-24(16-7-5-2)18-25(20-11-9-8-10-12-20)22-14-13-21(28-3)17-23(22)29(26,27)19-24/h8-14,17H,4-7,15-16,18-19H2,1-3H3
InChIKeyGHYKVIXXHWPTHL-UHFFFAOYSA-N
XLogP5.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 146268912) is 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is CCCCC1(CCCC)CN(c2ccccc2)c2ccc(OC)cc2S(=O)(=O)C1.
What is the InChIKey of 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is GHYKVIXXHWPTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-4-6-15-24(16-7-5-2)18-25(20-11-9-8-10-12-20)22-14-13-21(28-3)17-23(22)29(26,27)19-24/h8-14,17H,4-7,15-16,18-19H2,1-3H3.
What are the key properties of 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 415.60 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 146268912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).