2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid

C26H35NO3S2 — CID 139478217

IUPAC2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
SMILESCCCCC1(CCCC)CSc2cc(OCC(=O)O)c(SC)cc2N(c2ccccc2)C1
InChIInChI=1S/C26H35NO3S2/c1-4-6-13-26(14-7-5-2)18-27(20-11-9-8-10-12-20)21-15-24(31-3)22(30-17-25(28)29)16-23(21)32-19-26/h8-12,15-16H,4-7,13-14,17-19H2,1-3H3,(H,28,29)
InChIKeyDNCUMZVCXMPFLK-UHFFFAOYSA-N
MW473.70 g/mol
LogP7.48
Rot. Bonds11

About 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid

2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid (PubChem CID 139478217) has the molecular formula C26H35NO3S2 and a molecular weight of 473.70 g/mol. Its IUPAC name is 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
PubChem CID139478217
Molecular FormulaC26H35NO3S2
Molecular Weight473.70 g/mol
Exact Mass473.21
IUPAC Name2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
SMILESCCCCC1(CCCC)CSc2cc(OCC(=O)O)c(SC)cc2N(c2ccccc2)C1
InChIInChI=1S/C26H35NO3S2/c1-4-6-13-26(14-7-5-2)18-27(20-11-9-8-10-12-20)21-15-24(31-3)22(30-17-25(28)29)16-23(21)32-19-26/h8-12,15-16H,4-7,13-14,17-19H2,1-3H3,(H,28,29)
InChIKeyDNCUMZVCXMPFLK-UHFFFAOYSA-N
XLogP7.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid with MolForge

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Related Compounds

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
dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 142147917
2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
CID 18442453
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154674002
(E)-3-[[3,3-dibutyl-5-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 146271914
(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
3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid
CID 155025305
(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
2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid;propan-2-ol
CID 86291181
(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146272172

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid?
The IUPAC name of 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid (CID 139478217) is 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid?
The canonical SMILES for 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid is CCCCC1(CCCC)CSc2cc(OCC(=O)O)c(SC)cc2N(c2ccccc2)C1.
What is the InChIKey of 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid?
The InChIKey is DNCUMZVCXMPFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3S2/c1-4-6-13-26(14-7-5-2)18-27(20-11-9-8-10-12-20)21-15-24(31-3)22(30-17-25(28)29)16-23(21)32-19-26/h8-12,15-16H,4-7,13-14,17-19H2,1-3H3,(H,28,29).
What are the key properties of 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid?
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid has a molecular weight of 473.70 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid is sourced from PubChem (CID 139478217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).