2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid

C30H24O4S5 — CID 144508779

IUPAC2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid
SMILESCSc1ccc(-c2cc(CC(=O)O)c(-c3ccc(-c4sc(-c5ccc(SC)cc5)cc4CC(=O)O)s3)s2)cc1
InChIInChI=1S/C30H24O4S5/c1-35-21-7-3-17(4-8-21)25-13-19(15-27(31)32)29(38-25)23-11-12-24(37-23)30-20(16-28(33)34)14-26(39-30)18-5-9-22(36-2)10-6-18/h3-14H,15-16H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyZMNHXDOMGJZTPQ-UHFFFAOYSA-N
MW608.85 g/mol
LogP9.24
Rot. Bonds10

About 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid

2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid (PubChem CID 144508779) has the molecular formula C30H24O4S5 and a molecular weight of 608.85 g/mol. Its IUPAC name is 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid
PubChem CID144508779
Molecular FormulaC30H24O4S5
Molecular Weight608.85 g/mol
Exact Mass608.03
IUPAC Name2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid
SMILESCSc1ccc(-c2cc(CC(=O)O)c(-c3ccc(-c4sc(-c5ccc(SC)cc5)cc4CC(=O)O)s3)s2)cc1
InChIInChI=1S/C30H24O4S5/c1-35-21-7-3-17(4-8-21)25-13-19(15-27(31)32)29(38-25)23-11-12-24(37-23)30-20(16-28(33)34)14-26(39-30)18-5-9-22(36-2)10-6-18/h3-14H,15-16H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyZMNHXDOMGJZTPQ-UHFFFAOYSA-N
XLogP9.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.85
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid (CID 144508779) is 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid is CSc1ccc(-c2cc(CC(=O)O)c(-c3ccc(-c4sc(-c5ccc(SC)cc5)cc4CC(=O)O)s3)s2)cc1.
What is the InChIKey of 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid?
The InChIKey is ZMNHXDOMGJZTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O4S5/c1-35-21-7-3-17(4-8-21)25-13-19(15-27(31)32)29(38-25)23-11-12-24(37-23)30-20(16-28(33)34)14-26(39-30)18-5-9-22(36-2)10-6-18/h3-14H,15-16H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid?
2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid has a molecular weight of 608.85 g/mol, XLogP of 9.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 144508779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).