1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one

C23H29NO3S — CID 67694380

IUPAC1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one
SMILESCCCC(=O)C1(CC)CSc2cc(OC)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C23H29NO3S/c1-5-10-21(25)23(6-2)15-28-20-14-19(27-4)18(26-3)13-17(20)22(24-23)16-11-8-7-9-12-16/h7-9,11-14,22,24H,5-6,10,15H2,1-4H3
InChIKeyCPNUVBSFAPLHCD-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.01
Rot. Bonds7

About 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one

1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one (PubChem CID 67694380) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one
PubChem CID67694380
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one
SMILESCCCC(=O)C1(CC)CSc2cc(OC)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C23H29NO3S/c1-5-10-21(25)23(6-2)15-28-20-14-19(27-4)18(26-3)13-17(20)22(24-23)16-11-8-7-9-12-16/h7-9,11-14,22,24H,5-6,10,15H2,1-4H3
InChIKeyCPNUVBSFAPLHCD-UHFFFAOYSA-N
XLogP5.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one?
The IUPAC name of 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one (CID 67694380) is 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one.
What is the SMILES notation for 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one?
The canonical SMILES for 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one is CCCC(=O)C1(CC)CSc2cc(OC)c(OC)cc2C(c2ccccc2)N1.
What is the InChIKey of 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one?
The InChIKey is CPNUVBSFAPLHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-5-10-21(25)23(6-2)15-28-20-14-19(27-4)18(26-3)13-17(20)22(24-23)16-11-8-7-9-12-16/h7-9,11-14,22,24H,5-6,10,15H2,1-4H3.
What are the key properties of 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one?
1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one has a molecular weight of 399.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one is sourced from PubChem (CID 67694380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).