3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

C22H29NO2S2 — CID 174198766

IUPAC3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCCCC1(C)CN(c2ccccc2)c2cc(SC)c(C)cc2S(=O)(=O)C1
InChIInChI=1S/C22H29NO2S2/c1-5-6-12-22(3)15-23(18-10-8-7-9-11-18)19-14-20(26-4)17(2)13-21(19)27(24,25)16-22/h7-11,13-14H,5-6,12,15-16H2,1-4H3
InChIKeyQDSHUFWDTYWFAV-UHFFFAOYSA-N
MW403.61 g/mol
LogP5.84
Rot. Bonds5

About 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 174198766) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID174198766
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Name3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCCCC1(C)CN(c2ccccc2)c2cc(SC)c(C)cc2S(=O)(=O)C1
InChIInChI=1S/C22H29NO2S2/c1-5-6-12-22(3)15-23(18-10-8-7-9-11-18)19-14-20(26-4)17(2)13-21(19)27(24,25)16-22/h7-11,13-14H,5-6,12,15-16H2,1-4H3
InChIKeyQDSHUFWDTYWFAV-UHFFFAOYSA-N
XLogP5.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618625
2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid
CID 170940901
3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
CID 155025323
3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618730
ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate
CID 170940821
methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate
CID 162773339
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299
(2S)-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 154618705
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746
methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate
CID 154618738
7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 142111911
(2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
CID 154618716

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 174198766) is 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is CCCCC1(C)CN(c2ccccc2)c2cc(SC)c(C)cc2S(=O)(=O)C1.
What is the InChIKey of 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is QDSHUFWDTYWFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S2/c1-5-6-12-22(3)15-23(18-10-8-7-9-11-18)19-14-20(26-4)17(2)13-21(19)27(24,25)16-22/h7-11,13-14H,5-6,12,15-16H2,1-4H3.
What are the key properties of 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 403.61 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 174198766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).