ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate

C28H39NO5S2 — CID 156649299

IUPACethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)OCC)cc2S(=O)(=O)C1
InChIInChI=1S/C28H39NO5S2/c1-5-8-15-28(16-9-6-2)20-29(22-13-11-10-12-14-22)23-17-25(35-4)24(34-19-27(30)33-7-3)18-26(23)36(31,32)21-28/h10-14,17-18H,5-9,15-16,19-21H2,1-4H3
InChIKeyBVLZCVIRFRDIEM-UHFFFAOYSA-N
MW533.76 g/mol
LogP6.64
Rot. Bonds12

About ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate

ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate (PubChem CID 156649299) has the molecular formula C28H39NO5S2 and a molecular weight of 533.76 g/mol. Its IUPAC name is ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
PubChem CID156649299
Molecular FormulaC28H39NO5S2
Molecular Weight533.76 g/mol
Exact Mass533.23
IUPAC Nameethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)OCC)cc2S(=O)(=O)C1
InChIInChI=1S/C28H39NO5S2/c1-5-8-15-28(16-9-6-2)20-29(22-13-11-10-12-14-22)23-17-25(35-4)24(34-19-27(30)33-7-3)18-26(23)36(31,32)21-28/h10-14,17-18H,5-9,15-16,19-21H2,1-4H3
InChIKeyBVLZCVIRFRDIEM-UHFFFAOYSA-N
XLogP6.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
CID 18442453
(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
(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
ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate
CID 170940821
methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate
CID 154618738
2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide
CID 71207433
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-4-oxo-5-phenylpentanoic acid
CID 148606593
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
(E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one
CID 159687373
3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 175844683
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid
CID 148552954
2-[tert-butyl-[(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
CID 139465587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate (CID 156649299) is ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)OCC)cc2S(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate?
The InChIKey is BVLZCVIRFRDIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5S2/c1-5-8-15-28(16-9-6-2)20-29(22-13-11-10-12-14-22)23-17-25(35-4)24(34-19-27(30)33-7-3)18-26(23)36(31,32)21-28/h10-14,17-18H,5-9,15-16,19-21H2,1-4H3.
What are the key properties of ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate?
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate has a molecular weight of 533.76 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate is sourced from PubChem (CID 156649299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).