3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

C22H30ClNO3S — CID 67570571

IUPAC3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccc(OC)cc2)N1.Cl
InChIInChI=1S/C22H29NO3S.ClH/c1-4-6-15-22(5-2)16-27(24,25)20-10-8-7-9-19(20)21(23-22)17-11-13-18(26-3)14-12-17;/h7-14,21,23H,4-6,15-16H2,1-3H3;1H
InChIKeyDFCIBOJLLYGJML-UHFFFAOYSA-N
MW424.01 g/mol
LogP4.92
Rot. Bonds6

About 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (PubChem CID 67570571) has the molecular formula C22H30ClNO3S and a molecular weight of 424.01 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
PubChem CID67570571
Molecular FormulaC22H30ClNO3S
Molecular Weight424.01 g/mol
Exact Mass423.16
IUPAC Name3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccc(OC)cc2)N1.Cl
InChIInChI=1S/C22H29NO3S.ClH/c1-4-6-15-22(5-2)16-27(24,25)20-10-8-7-9-19(20)21(23-22)17-11-13-18(26-3)14-12-17;/h7-14,21,23H,4-6,15-16H2,1-3H3;1H
InChIKeyDFCIBOJLLYGJML-UHFFFAOYSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The IUPAC name of 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (CID 67570571) is 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.
What is the SMILES notation for 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The canonical SMILES for 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is CCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccc(OC)cc2)N1.Cl.
What is the InChIKey of 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The InChIKey is DFCIBOJLLYGJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S.ClH/c1-4-6-15-22(5-2)16-27(24,25)20-10-8-7-9-19(20)21(23-22)17-11-13-18(26-3)14-12-17;/h7-14,21,23H,4-6,15-16H2,1-3H3;1H.
What are the key properties of 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride has a molecular weight of 424.01 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 67570571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).