3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide

C24H32ClNO2S — CID 154674040

IUPAC3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(Cl)c(OC)cc2S(=O)C1
InChIInChI=1S/C24H32ClNO2S/c1-4-6-13-24(14-7-5-2)17-26(19-11-9-8-10-12-19)21-15-20(25)22(28-3)16-23(21)29(27)18-24/h8-12,15-16H,4-7,13-14,17-18H2,1-3H3
InChIKeyMXWJTCDLGKVHRN-UHFFFAOYSA-N
MW434.05 g/mol
LogP6.97
Rot. Bonds8

About 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide

3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide (PubChem CID 154674040) has the molecular formula C24H32ClNO2S and a molecular weight of 434.05 g/mol. Its IUPAC name is 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide.

Molecular Properties

Compound Name3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
PubChem CID154674040
Molecular FormulaC24H32ClNO2S
Molecular Weight434.05 g/mol
Exact Mass433.18
IUPAC Name3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(Cl)c(OC)cc2S(=O)C1
InChIInChI=1S/C24H32ClNO2S/c1-4-6-13-24(14-7-5-2)17-26(19-11-9-8-10-12-19)21-15-20(25)22(28-3)16-23(21)29(27)18-24/h8-12,15-16H,4-7,13-14,17-18H2,1-3H3
InChIKeyMXWJTCDLGKVHRN-UHFFFAOYSA-N
XLogP6.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.05
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide with MolForge

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Launch Full Analysis

Related Compounds

3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155054465
(E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 146271943
3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
CID 146271989
(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 146272106
ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate
CID 146271864
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058
(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
CID 135159107
3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268767
dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 148972727
3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268789
3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154618684
ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate
CID 146271823

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The IUPAC name of 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide (CID 154674040) is 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide.
What is the SMILES notation for 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The canonical SMILES for 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide is CCCCC1(CCCC)CN(c2ccccc2)c2cc(Cl)c(OC)cc2S(=O)C1.
What is the InChIKey of 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The InChIKey is MXWJTCDLGKVHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO2S/c1-4-6-13-24(14-7-5-2)17-26(19-11-9-8-10-12-19)21-15-20(25)22(28-3)16-23(21)29(27)18-24/h8-12,15-16H,4-7,13-14,17-18H2,1-3H3.
What are the key properties of 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide has a molecular weight of 434.05 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide is sourced from PubChem (CID 154674040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).