methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate

C30H43NO3S2 — CID 170712102

IUPACmethyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
SMILESCCCCC1(CCCC)CSc2cc(CSC(C)(C)C(=O)OC)c(OC)cc2N(c2ccccc2)C1
InChIInChI=1S/C30H43NO3S2/c1-7-9-16-30(17-10-8-2)21-31(24-14-12-11-13-15-24)25-19-26(33-5)23(18-27(25)35-22-30)20-36-29(3,4)28(32)34-6/h11-15,18-19H,7-10,16-17,20-22H2,1-6H3
InChIKeyHLEGZIDEMZLYEQ-UHFFFAOYSA-N
MW529.81 g/mol
LogP8.49
Rot. Bonds12

About methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate

methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate (PubChem CID 170712102) has the molecular formula C30H43NO3S2 and a molecular weight of 529.81 g/mol. Its IUPAC name is methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
PubChem CID170712102
Molecular FormulaC30H43NO3S2
Molecular Weight529.81 g/mol
Exact Mass529.27
IUPAC Namemethyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
SMILESCCCCC1(CCCC)CSc2cc(CSC(C)(C)C(=O)OC)c(OC)cc2N(c2ccccc2)C1
InChIInChI=1S/C30H43NO3S2/c1-7-9-16-30(17-10-8-2)21-31(24-14-12-11-13-15-24)25-19-26(33-5)23(18-27(25)35-22-30)20-36-29(3,4)28(32)34-6/h11-15,18-19H,7-10,16-17,20-22H2,1-6H3
InChIKeyHLEGZIDEMZLYEQ-UHFFFAOYSA-N
XLogP8.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 174202416
methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate
CID 170712212
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
CID 170712109
tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate
CID 177169376
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
CID 154674016
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154674002
3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268767
[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 177169368
2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 170712185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate (CID 170712102) is methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate is CCCCC1(CCCC)CSc2cc(CSC(C)(C)C(=O)OC)c(OC)cc2N(c2ccccc2)C1.
What is the InChIKey of methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is HLEGZIDEMZLYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO3S2/c1-7-9-16-30(17-10-8-2)21-31(24-14-12-11-13-15-24)25-19-26(33-5)23(18-27(25)35-22-30)20-36-29(3,4)28(32)34-6/h11-15,18-19H,7-10,16-17,20-22H2,1-6H3.
What are the key properties of methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate?
methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 529.81 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 170712102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).