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

C34H46N2O6S2 — CID 174200916

IUPACethyl 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
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(OC)c(CSCC(=O)OCC)cc2S(O)(O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C34H46N2O6S2/c1-6-9-19-34(7-2)25-35(28-13-11-10-12-14-28)30-21-31(41-5)27(23-43-24-33(37)42-8-3)20-32(30)44(38,39)36(34)22-26-15-17-29(40-4)18-16-26/h10-18,20-21,38-39H,6-9,19,22-25H2,1-5H3
InChIKeyYLKBQSASKAKTPV-UHFFFAOYSA-N
MW642.88 g/mol
LogP8.52
Rot. Bonds14

About 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

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 (PubChem CID 174200916) has the molecular formula C34H46N2O6S2 and a molecular weight of 642.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID174200916
Molecular FormulaC34H46N2O6S2
Molecular Weight642.88 g/mol
Exact Mass642.28
IUPAC Nameethyl 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
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(OC)c(CSCC(=O)OCC)cc2S(O)(O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C34H46N2O6S2/c1-6-9-19-34(7-2)25-35(28-13-11-10-12-14-28)30-21-31(41-5)27(23-43-24-33(37)42-8-3)20-32(30)44(38,39)36(34)22-26-15-17-29(40-4)18-16-26/h10-18,20-21,38-39H,6-9,19,22-25H2,1-5H3
InChIKeyYLKBQSASKAKTPV-UHFFFAOYSA-N
XLogP8.52
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.88
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
CID 174203999
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
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
(Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146268830
ethyl 2-[(3,3-dibutyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712143
2-[[(3S)-3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
CID 170940845
methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 174202416
2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
CID 174198965
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170712035
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
2-[[(3R)-3-butyl-3-methyl-7-methylsulfinyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetic acid
CID 177169343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1(CC)CN(c2ccccc2)c2cc(OC)c(CSCC(=O)OCC)cc2S(O)(O)N1Cc1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is YLKBQSASKAKTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O6S2/c1-6-9-19-34(7-2)25-35(28-13-11-10-12-14-28)30-21-31(41-5)27(23-43-24-33(37)42-8-3)20-32(30)44(38,39)36(34)22-26-15-17-29(40-4)18-16-26/h10-18,20-21,38-39H,6-9,19,22-25H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 642.88 g/mol, XLogP of 8.52, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174200916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).