2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid

C27H32O5S — CID 66862679

IUPAC2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
SMILESCOc1cc([C@@H](O)[C@@H](CCCc2cccs2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C27H32O5S/c1-18-24(31-2)16-22(17-25(18)32-3)27(30)21(6-4-7-23-8-5-13-33-23)14-19-9-11-20(12-10-19)15-26(28)29/h5,8-13,16-17,21,27,30H,4,6-7,14-15H2,1-3H3,(H,28,29)/t21-,27-/m0/s1
InChIKeyYOSMJBMDOLYAMW-IDISGSTGSA-N
MW468.62 g/mol
LogP5.62
Rot. Bonds12

About 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid

2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid (PubChem CID 66862679) has the molecular formula C27H32O5S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
PubChem CID66862679
Molecular FormulaC27H32O5S
Molecular Weight468.62 g/mol
Exact Mass468.20
IUPAC Name2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
SMILESCOc1cc([C@@H](O)[C@@H](CCCc2cccs2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C27H32O5S/c1-18-24(31-2)16-22(17-25(18)32-3)27(30)21(6-4-7-23-8-5-13-33-23)14-19-9-11-20(12-10-19)15-26(28)29/h5,8-13,16-17,21,27,30H,4,6-7,14-15H2,1-3H3,(H,28,29)/t21-,27-/m0/s1
InChIKeyYOSMJBMDOLYAMW-IDISGSTGSA-N
XLogP5.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
CID 23138035
2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid
CID 23137961
2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 23138043
1-(4-propan-2-ylphenyl)-5-thiophen-2-ylpentan-2-ol
CID 105089080
methyl (2S)-2-phenyl-5-thiophen-2-ylpentanoate
CID 134951408
1-[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]ethanol
CID 63774373
(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
CID 66862880
1-(2-methoxy-3,4-dimethylphenyl)-4-thiophen-2-ylbutan-1-ol
CID 103435667
1-(3,4-dimethoxyphenyl)-2-thiophen-2-ylethanol
CID 55136258
ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
CID 90838558
2-[(2-methoxyphenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794367
2-[4-chloro-5-(3-methylphenyl)pentyl]thiophene
CID 63543569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid (CID 66862679) is 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid is COc1cc([C@@H](O)[C@@H](CCCc2cccs2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid?
The InChIKey is YOSMJBMDOLYAMW-IDISGSTGSA-N. The full InChI is InChI=1S/C27H32O5S/c1-18-24(31-2)16-22(17-25(18)32-3)27(30)21(6-4-7-23-8-5-13-33-23)14-19-9-11-20(12-10-19)15-26(28)29/h5,8-13,16-17,21,27,30H,4,6-7,14-15H2,1-3H3,(H,28,29)/t21-,27-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid?
2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid has a molecular weight of 468.62 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid is sourced from PubChem (CID 66862679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).