2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid

C37H30N2O2S5 — CID 90139420

IUPAC2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
SMILESCc1cc(-c2ccc(-c3ccccc3CN)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccccc4CN)s3)cc2CC(=O)O)s1
InChIInChI=1S/C37H30N2O2S5/c1-21-16-33(29-12-10-27(42-29)25-8-4-2-6-22(25)19-38)45-36(21)31-14-15-32(44-31)37-24(18-35(40)41)17-34(46-37)30-13-11-28(43-30)26-9-5-3-7-23(26)20-39/h2-17H,18-20,38-39H2,1H3,(H,40,41)
InChIKeyIWRAJXYECNGXGQ-UHFFFAOYSA-N
MW694.99 g/mol
LogP10.85
Rot. Bonds10

About 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid

2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid (PubChem CID 90139420) has the molecular formula C37H30N2O2S5 and a molecular weight of 694.99 g/mol. Its IUPAC name is 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
PubChem CID90139420
Molecular FormulaC37H30N2O2S5
Molecular Weight694.99 g/mol
Exact Mass694.09
IUPAC Name2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
SMILESCc1cc(-c2ccc(-c3ccccc3CN)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccccc4CN)s3)cc2CC(=O)O)s1
InChIInChI=1S/C37H30N2O2S5/c1-21-16-33(29-12-10-27(42-29)25-8-4-2-6-22(25)19-38)45-36(21)31-14-15-32(44-31)37-24(18-35(40)41)17-34(46-37)30-13-11-28(43-30)26-9-5-3-7-23(26)20-39/h2-17H,18-20,38-39H2,1H3,(H,40,41)
InChIKeyIWRAJXYECNGXGQ-UHFFFAOYSA-N
XLogP10.85
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.99
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid (CID 90139420) is 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid is Cc1cc(-c2ccc(-c3ccccc3CN)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccccc4CN)s3)cc2CC(=O)O)s1.
What is the InChIKey of 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid?
The InChIKey is IWRAJXYECNGXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O2S5/c1-21-16-33(29-12-10-27(42-29)25-8-4-2-6-22(25)19-38)45-36(21)31-14-15-32(44-31)37-24(18-35(40)41)17-34(46-37)30-13-11-28(43-30)26-9-5-3-7-23(26)20-39/h2-17H,18-20,38-39H2,1H3,(H,40,41).
What are the key properties of 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid?
2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid has a molecular weight of 694.99 g/mol, XLogP of 10.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid is sourced from PubChem (CID 90139420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).