3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

C21H27NO4S — CID 19599348

IUPAC3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCC1(CC)CN(c2ccccc2)c2cc(OC)c(OC)cc2S(=O)(=O)C1
InChIInChI=1S/C21H27NO4S/c1-5-21(6-2)14-22(16-10-8-7-9-11-16)17-12-18(25-3)19(26-4)13-20(17)27(23,24)15-21/h7-13H,5-6,14-15H2,1-4H3
InChIKeyMCOGLBHQJUZVRF-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.44
Rot. Bonds5

About 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 19599348) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID19599348
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCC1(CC)CN(c2ccccc2)c2cc(OC)c(OC)cc2S(=O)(=O)C1
InChIInChI=1S/C21H27NO4S/c1-5-21(6-2)14-22(16-10-8-7-9-11-16)17-12-18(25-3)19(26-4)13-20(17)27(23,24)15-21/h7-13H,5-6,14-15H2,1-4H3
InChIKeyMCOGLBHQJUZVRF-UHFFFAOYSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 19599348) is 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is CCC1(CC)CN(c2ccccc2)c2cc(OC)c(OC)cc2S(=O)(=O)C1.
What is the InChIKey of 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is MCOGLBHQJUZVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-5-21(6-2)14-22(16-10-8-7-9-11-16)17-12-18(25-3)19(26-4)13-20(17)27(23,24)15-21/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 389.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 19599348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).