methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate

C30H31NO4S2 — CID 57059190

IUPACmethyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(SCCc3ccccc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C30H31NO4S2/c1-35-29(32)21-25-10-6-11-26(20-25)30(37(2,33)34,28-12-7-18-31-28)22-24-13-15-27(16-14-24)36-19-17-23-8-4-3-5-9-23/h3-16,18,20,31H,17,19,21-22H2,1-2H3
InChIKeyYAPXSDBXXQXILF-UHFFFAOYSA-N
MW533.72 g/mol
LogP5.60
Rot. Bonds11

About methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate

methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (PubChem CID 57059190) has the molecular formula C30H31NO4S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
PubChem CID57059190
Molecular FormulaC30H31NO4S2
Molecular Weight533.72 g/mol
Exact Mass533.17
IUPAC Namemethyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(SCCc3ccccc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C30H31NO4S2/c1-35-29(32)21-25-10-6-11-26(20-25)30(37(2,33)34,28-12-7-18-31-28)22-24-13-15-27(16-14-24)36-19-17-23-8-4-3-5-9-23/h3-16,18,20,31H,17,19,21-22H2,1-2H3
InChIKeyYAPXSDBXXQXILF-UHFFFAOYSA-N
XLogP5.60
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
CID 67076719
methyl 2-[4-[(2R)-1,4-diphenylbutan-2-yl]phenyl]acetate
CID 170179380
CID 172801156
CID 172801156
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (CID 57059190) is methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is COC(=O)Cc1cccc(C(Cc2ccc(SCCc3ccccc3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The InChIKey is YAPXSDBXXQXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S2/c1-35-29(32)21-25-10-6-11-26(20-25)30(37(2,33)34,28-12-7-18-31-28)22-24-13-15-27(16-14-24)36-19-17-23-8-4-3-5-9-23/h3-16,18,20,31H,17,19,21-22H2,1-2H3.
What are the key properties of methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate has a molecular weight of 533.72 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is sourced from PubChem (CID 57059190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).