ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid

C30H45NO6S — CID 143433354

IUPACethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid
SMILESCC.CC.CC.CC.COc1cc(-c2cccc(C(=O)Nc3ccc(CC(=O)O)s3)c2)cc(OC)c1OC
InChIInChI=1S/C22H21NO6S.4C2H6/c1-27-17-10-15(11-18(28-2)21(17)29-3)13-5-4-6-14(9-13)22(26)23-19-8-7-16(30-19)12-20(24)25;4*1-2/h4-11H,12H2,1-3H3,(H,23,26)(H,24,25);4*1-2H3
InChIKeyPUNZVMYLHYNFJM-UHFFFAOYSA-N
MW547.76 g/mol
LogP8.43
Rot. Bonds8

About ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid

ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid (PubChem CID 143433354) has the molecular formula C30H45NO6S and a molecular weight of 547.76 g/mol. Its IUPAC name is ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid
PubChem CID143433354
Molecular FormulaC30H45NO6S
Molecular Weight547.76 g/mol
Exact Mass547.30
IUPAC Nameethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid
SMILESCC.CC.CC.CC.COc1cc(-c2cccc(C(=O)Nc3ccc(CC(=O)O)s3)c2)cc(OC)c1OC
InChIInChI=1S/C22H21NO6S.4C2H6/c1-27-17-10-15(11-18(28-2)21(17)29-3)13-5-4-6-14(9-13)22(26)23-19-8-7-16(30-19)12-20(24)25;4*1-2/h4-11H,12H2,1-3H3,(H,23,26)(H,24,25);4*1-2H3
InChIKeyPUNZVMYLHYNFJM-UHFFFAOYSA-N
XLogP8.43
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid?
The IUPAC name of ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid (CID 143433354) is ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid.
What is the SMILES notation for ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid?
The canonical SMILES for ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid is CC.CC.CC.CC.COc1cc(-c2cccc(C(=O)Nc3ccc(CC(=O)O)s3)c2)cc(OC)c1OC.
What is the InChIKey of ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid?
The InChIKey is PUNZVMYLHYNFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S.4C2H6/c1-27-17-10-15(11-18(28-2)21(17)29-3)13-5-4-6-14(9-13)22(26)23-19-8-7-16(30-19)12-20(24)25;4*1-2/h4-11H,12H2,1-3H3,(H,23,26)(H,24,25);4*1-2H3.
What are the key properties of ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid?
ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid has a molecular weight of 547.76 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid is sourced from PubChem (CID 143433354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).