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

C22H29NO3S — CID 67570095

IUPAC(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(OC)cc2)N1
InChIInChI=1S/C22H29NO3S/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/t21-,22-/m0/s1
InChIKeyRYFHPOQFLUVXAV-VXKWHMMOSA-N
MW387.55 g/mol
LogP4.50
Rot. Bonds6

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

(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 67570095) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID67570095
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(OC)cc2)N1
InChIInChI=1S/C22H29NO3S/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/t21-,22-/m0/s1
InChIKeyRYFHPOQFLUVXAV-VXKWHMMOSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570571
4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol
CID 22882951
3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570386
(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 70302390
3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67569586
(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 18665628
3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54329494
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol
CID 58529144
(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate
CID 67425549
(3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 70301432
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 159900438
3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
CID 67466005

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 67570095) is (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(OC)cc2)N1.
What is the InChIKey of (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is RYFHPOQFLUVXAV-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H29NO3S/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/t21-,22-/m0/s1.
What are the key properties of (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 387.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 67570095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).