methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate

C34H36O4S2 — CID 126581098

IUPACmethyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate
SMILESCOC(=O)CC(c1cccc(OCc2csc(-c3cc(OC)cc4sccc34)c2C2=CCCC2(C)C)c1)C1CC1
InChIInChI=1S/C34H36O4S2/c1-34(2)13-6-9-29(34)32-23(20-40-33(32)28-16-25(36-3)17-30-26(28)12-14-39-30)19-38-24-8-5-7-22(15-24)27(21-10-11-21)18-31(35)37-4/h5,7-9,12,14-17,20-21,27H,6,10-11,13,18-19H2,1-4H3
InChIKeyKYYXPEWJOTWJDW-UHFFFAOYSA-N
MW572.79 g/mol
LogP9.48
Rot. Bonds10

About methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate

methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate (PubChem CID 126581098) has the molecular formula C34H36O4S2 and a molecular weight of 572.79 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate
PubChem CID126581098
Molecular FormulaC34H36O4S2
Molecular Weight572.79 g/mol
Exact Mass572.21
IUPAC Namemethyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate
SMILESCOC(=O)CC(c1cccc(OCc2csc(-c3cc(OC)cc4sccc34)c2C2=CCCC2(C)C)c1)C1CC1
InChIInChI=1S/C34H36O4S2/c1-34(2)13-6-9-29(34)32-23(20-40-33(32)28-16-25(36-3)17-30-26(28)12-14-39-30)19-38-24-8-5-7-22(15-24)27(21-10-11-21)18-31(35)37-4/h5,7-9,12,14-17,20-21,27H,6,10-11,13,18-19H2,1-4H3
InChIKeyKYYXPEWJOTWJDW-UHFFFAOYSA-N
XLogP9.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane
CID 157270084
methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 160918371
(3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid;methane;methyl (3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate
CID 161373896
ethyl (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate
CID 118653638
(3S)-3-cyclopropyl-3-[3-[[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126567407
ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate
CID 129288807
3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645725
methyl 3-[3-[[4-cyclobutyloxy-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]-3-cyclopropylpropanoate
CID 126584410
methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate
CID 126576888
3-cyclopropylsulfanyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-thiazol-3-yl]methoxy]phenyl]propanoic acid
CID 126589656
(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 160553596
(3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 163735189

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate (CID 126581098) is methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate is COC(=O)CC(c1cccc(OCc2csc(-c3cc(OC)cc4sccc34)c2C2=CCCC2(C)C)c1)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate?
The InChIKey is KYYXPEWJOTWJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O4S2/c1-34(2)13-6-9-29(34)32-23(20-40-33(32)28-16-25(36-3)17-30-26(28)12-14-39-30)19-38-24-8-5-7-22(15-24)27(21-10-11-21)18-31(35)37-4/h5,7-9,12,14-17,20-21,27H,6,10-11,13,18-19H2,1-4H3.
What are the key properties of methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate?
methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate has a molecular weight of 572.79 g/mol, XLogP of 9.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(6-methoxy-1-benzothiophen-4-yl)thiophen-3-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 126581098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).