(3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C25H35NO3S — CID 71241801

IUPAC(3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C25H35NO3S/c1-5-8-15-25(7-3)18-30(27,28)23-16-20(12-6-2)22(29-4)17-21(23)24(26-25)19-13-10-9-11-14-19/h9-11,13-14,16-17,24,26H,5-8,12,15,18H2,1-4H3/t24-,25-/m1/s1
InChIKeyDDVHNXVRSXXUKV-JWQCQUIFSA-N
MW429.63 g/mol
LogP5.45
Rot. Bonds8

About (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

(3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 71241801) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID71241801
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name(3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C25H35NO3S/c1-5-8-15-25(7-3)18-30(27,28)23-16-20(12-6-2)22(29-4)17-21(23)24(26-25)19-13-10-9-11-14-19/h9-11,13-14,16-17,24,26H,5-8,12,15,18H2,1-4H3/t24-,25-/m1/s1
InChIKeyDDVHNXVRSXXUKV-JWQCQUIFSA-N
XLogP5.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 71241801) is (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is DDVHNXVRSXXUKV-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-5-8-15-25(7-3)18-30(27,28)23-16-20(12-6-2)22(29-4)17-21(23)24(26-25)19-13-10-9-11-14-19/h9-11,13-14,16-17,24,26H,5-8,12,15,18H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 429.63 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 71241801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).