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

C27H37NO4S3 — CID 170940821

IUPACethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2S(=O)(=O)C1
InChIInChI=1S/C27H37NO4S3/c1-5-8-14-27(6-2)19-28(22-12-10-9-11-13-22)23-16-24(33-4)21(15-25(23)35(30,31)20-27)17-34-18-26(29)32-7-3/h9-13,15-16H,5-8,14,17-20H2,1-4H3
InChIKeyZGIMJEXRNJLNFF-UHFFFAOYSA-N
MW535.80 g/mol
LogP6.72
Rot. Bonds11

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

ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate (PubChem CID 170940821) has the molecular formula C27H37NO4S3 and a molecular weight of 535.80 g/mol. Its IUPAC name is ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate
PubChem CID170940821
Molecular FormulaC27H37NO4S3
Molecular Weight535.80 g/mol
Exact Mass535.19
IUPAC Nameethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2S(=O)(=O)C1
InChIInChI=1S/C27H37NO4S3/c1-5-8-14-27(6-2)19-28(22-12-10-9-11-13-22)23-16-24(33-4)21(15-25(23)35(30,31)20-27)17-34-18-26(29)32-7-3/h9-13,15-16H,5-8,14,17-20H2,1-4H3
InChIKeyZGIMJEXRNJLNFF-UHFFFAOYSA-N
XLogP6.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.80
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299
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
ethyl 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 174200710
(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
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
(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
ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712143
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746
ethyl 2-[[3-butyl-3-ethyl-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
CID 170940916
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
(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 10479011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate?
The IUPAC name of 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) is ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(CSCC(=O)OCC)cc2S(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate?
The InChIKey is ZGIMJEXRNJLNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4S3/c1-5-8-14-27(6-2)19-28(22-12-10-9-11-13-22)23-16-24(33-4)21(15-25(23)35(30,31)20-27)17-34-18-26(29)32-7-3/h9-13,15-16H,5-8,14,17-20H2,1-4H3.
What are the key properties of ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate?
ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate has a molecular weight of 535.80 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetate is sourced from PubChem (CID 170940821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).