3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane

C25H37NOS — CID 153372058

IUPAC3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
SMILESCC.CCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccccc2)C1
InChIInChI=1S/C23H31NOS.C2H6/c1-5-7-13-23(6-2)16-24(19-11-9-8-10-12-19)20-14-18(3)21(25-4)15-22(20)26-17-23;1-2/h8-12,14-15H,5-7,13,16-17H2,1-4H3;1-2H3
InChIKeyCSLRZFCUGCGXLE-UHFFFAOYSA-N
MW399.64 g/mol
LogP7.86
Rot. Bonds6

About 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane

3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane (PubChem CID 153372058) has the molecular formula C25H37NOS and a molecular weight of 399.64 g/mol. Its IUPAC name is 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane.

Molecular Properties

Compound Name3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
PubChem CID153372058
Molecular FormulaC25H37NOS
Molecular Weight399.64 g/mol
Exact Mass399.26
IUPAC Name3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
SMILESCC.CCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccccc2)C1
InChIInChI=1S/C23H31NOS.C2H6/c1-5-7-13-23(6-2)16-24(19-11-9-8-10-12-19)20-14-18(3)21(25-4)15-22(20)26-17-23;1-2/h8-12,14-15H,5-7,13,16-17H2,1-4H3;1-2H3
InChIKeyCSLRZFCUGCGXLE-UHFFFAOYSA-N
XLogP7.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine
CID 154673939
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154674002
methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
CID 170712109
[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 177169368
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
CID 154674016
methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 170712102
(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146271750
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
(2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid
CID 89363412
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268789
3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
CID 154674040

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane?
The IUPAC name of 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane (CID 153372058) is 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane.
What is the SMILES notation for 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane?
The canonical SMILES for 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane is CC.CCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccccc2)C1.
What is the InChIKey of 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane?
The InChIKey is CSLRZFCUGCGXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NOS.C2H6/c1-5-7-13-23(6-2)16-24(19-11-9-8-10-12-19)20-14-18(3)21(25-4)15-22(20)26-17-23;1-2/h8-12,14-15H,5-7,13,16-17H2,1-4H3;1-2H3.
What are the key properties of 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane?
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane has a molecular weight of 399.64 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane is sourced from PubChem (CID 153372058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).