2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid

C22H28N2O3S2 — CID 170712185

IUPAC2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(OC)c(CSCC(=O)O)cc2SN1
InChIInChI=1S/C22H28N2O3S2/c1-3-4-8-17-13-24(18-9-6-5-7-10-18)19-12-20(27-2)16(11-21(19)29-23-17)14-28-15-22(25)26/h5-7,9-12,17,23H,3-4,8,13-15H2,1-2H3,(H,25,26)
InChIKeySOKIUFUMHKFDCE-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.32
Rot. Bonds9

About 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid

2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid (PubChem CID 170712185) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
PubChem CID170712185
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Name2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(OC)c(CSCC(=O)O)cc2SN1
InChIInChI=1S/C22H28N2O3S2/c1-3-4-8-17-13-24(18-9-6-5-7-10-18)19-12-20(27-2)16(11-21(19)29-23-17)14-28-15-22(25)26/h5-7,9-12,17,23H,3-4,8,13-15H2,1-2H3,(H,25,26)
InChIKeySOKIUFUMHKFDCE-UHFFFAOYSA-N
XLogP5.32
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3-butyl-7-methoxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170940799
3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-ol
CID 170712086
methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 170712102
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712035
(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
CID 170712095
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
methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
CID 170712109
ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712143
2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 170940841
ethyl 2-[[3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)methyl]-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
CID 174200916
2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid
CID 3026229
2-[[(3S)-3-butyl-3-methyl-7-methylsulfinyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
CID 177169353

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid (CID 170712185) is 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid is CCCCC1CN(c2ccccc2)c2cc(OC)c(CSCC(=O)O)cc2SN1.
What is the InChIKey of 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?
The InChIKey is SOKIUFUMHKFDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-3-4-8-17-13-24(18-9-6-5-7-10-18)19-12-20(27-2)16(11-21(19)29-23-17)14-28-15-22(25)26/h5-7,9-12,17,23H,3-4,8,13-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?
2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid has a molecular weight of 432.61 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-7-methoxy-5-phenyl-3,4-dihydro-2H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 170712185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).