ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate

C29H38BrNO4S2 — CID 146271823

IUPACethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate
SMILESCCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C/C(=O)OCC)cc2S(=O)C1
InChIInChI=1S/C29H38BrNO4S2/c1-5-8-15-29(16-9-6-2)20-31(23-12-10-22(30)11-13-23)24-18-26(36-4)25(19-27(24)37(33)21-29)35-17-14-28(32)34-7-3/h10-14,17-19H,5-9,15-16,20-21H2,1-4H3/b17-14+
InChIKeyLMFWXLOWWSDMEL-SAPNQHFASA-N
MW608.66 g/mol
LogP8.25
Rot. Bonds12

About ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate

ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate (PubChem CID 146271823) has the molecular formula C29H38BrNO4S2 and a molecular weight of 608.66 g/mol. Its IUPAC name is ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate
PubChem CID146271823
Molecular FormulaC29H38BrNO4S2
Molecular Weight608.66 g/mol
Exact Mass607.14
IUPAC Nameethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate
SMILESCCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C/C(=O)OCC)cc2S(=O)C1
InChIInChI=1S/C29H38BrNO4S2/c1-5-8-15-29(16-9-6-2)20-31(23-12-10-22(30)11-13-23)24-18-26(36-4)25(19-27(24)37(33)21-29)35-17-14-28(32)34-7-3/h10-14,17-19H,5-9,15-16,20-21H2,1-4H3/b17-14+
InChIKeyLMFWXLOWWSDMEL-SAPNQHFASA-N
XLogP8.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate
CID 146271864
ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
CID 146272018
(E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 146271943
(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 146272106
(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146272077
(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
CID 135159107
(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
dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 148972727
(E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 155150160
ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate
CID 146272052
3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155054465
ethyl (E)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate
CID 146272107

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate (CID 146271823) is ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate is CCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C/C(=O)OCC)cc2S(=O)C1.
What is the InChIKey of ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate?
The InChIKey is LMFWXLOWWSDMEL-SAPNQHFASA-N. The full InChI is InChI=1S/C29H38BrNO4S2/c1-5-8-15-29(16-9-6-2)20-31(23-12-10-22(30)11-13-23)24-18-26(36-4)25(19-27(24)37(33)21-29)35-17-14-28(32)34-7-3/h10-14,17-19H,5-9,15-16,20-21H2,1-4H3/b17-14+.
What are the key properties of ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate?
ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate has a molecular weight of 608.66 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoate is sourced from PubChem (CID 146271823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).