3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile

C23H28N2O3S — CID 67466005

IUPAC3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(C#N)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C23H28N2O3S/c1-4-6-12-23(5-2)16-29(26,27)21-13-18(15-24)20(28-3)14-19(21)22(25-23)17-10-8-7-9-11-17/h7-11,13-14,22,25H,4-6,12,16H2,1-3H3
InChIKeyKBMAOLDNCSMGSE-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.37
Rot. Bonds6

About 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile

3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile (PubChem CID 67466005) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile.

Molecular Properties

Compound Name3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
PubChem CID67466005
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(C#N)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C23H28N2O3S/c1-4-6-12-23(5-2)16-29(26,27)21-13-18(15-24)20(28-3)14-19(21)22(25-23)17-10-8-7-9-11-17/h7-11,13-14,22,25H,4-6,12,16H2,1-3H3
InChIKeyKBMAOLDNCSMGSE-UHFFFAOYSA-N
XLogP4.37
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
CID 67468335
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
CID 67464286
3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate
CID 71734125
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol
CID 58529144
2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid
CID 77297130
(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
azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate
CID 87409838
(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67570095
(3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 153171443
[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-[[ethoxy(hydroxy)phosphoryl]methyl]amino]methylphosphonic acid
CID 87410738
3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570571
(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid
CID 71237628

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile?
The IUPAC name of 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile (CID 67466005) is 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile.
What is the SMILES notation for 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile?
The canonical SMILES for 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile is CCCCC1(CC)CS(=O)(=O)c2cc(C#N)c(OC)cc2C(c2ccccc2)N1.
What is the InChIKey of 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile?
The InChIKey is KBMAOLDNCSMGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-4-6-12-23(5-2)16-29(26,27)21-13-18(15-24)20(28-3)14-19(21)22(25-23)17-10-8-7-9-11-17/h7-11,13-14,22,25H,4-6,12,16H2,1-3H3.
What are the key properties of 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile?
3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile has a molecular weight of 412.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile is sourced from PubChem (CID 67466005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).