3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid

C41H35NO4S5 — CID 121380623

IUPAC3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESCCc1ccc(-c2ccc(-c3cc(CCC(=O)O)c(-c4ccc(-c5sc(-c6ccc(-c7ccc(CN)cc7)s6)cc5CCC(=O)O)s4)s3)s2)cc1
InChIInChI=1S/C41H35NO4S5/c1-2-24-3-7-26(8-4-24)30-13-15-32(47-30)36-21-28(11-19-38(43)44)40(50-36)34-17-18-35(49-34)41-29(12-20-39(45)46)22-37(51-41)33-16-14-31(48-33)27-9-5-25(23-42)6-10-27/h3-10,13-18,21-22H,2,11-12,19-20,23,42H2,1H3,(H,43,44)(H,45,46)
InChIKeyCXMSWYUMZGJLGB-UHFFFAOYSA-N
MW766.07 g/mol
LogP12.05
Rot. Bonds14

About 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid

3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid (PubChem CID 121380623) has the molecular formula C41H35NO4S5 and a molecular weight of 766.07 g/mol. Its IUPAC name is 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid
PubChem CID121380623
Molecular FormulaC41H35NO4S5
Molecular Weight766.07 g/mol
Exact Mass765.12
IUPAC Name3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESCCc1ccc(-c2ccc(-c3cc(CCC(=O)O)c(-c4ccc(-c5sc(-c6ccc(-c7ccc(CN)cc7)s6)cc5CCC(=O)O)s4)s3)s2)cc1
InChIInChI=1S/C41H35NO4S5/c1-2-24-3-7-26(8-4-24)30-13-15-32(47-30)36-21-28(11-19-38(43)44)40(50-36)34-17-18-35(49-34)41-29(12-20-39(45)46)22-37(51-41)33-16-14-31(48-33)27-9-5-25(23-42)6-10-27/h3-10,13-18,21-22H,2,11-12,19-20,23,42H2,1H3,(H,43,44)(H,45,46)
InChIKeyCXMSWYUMZGJLGB-UHFFFAOYSA-N
XLogP12.05
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.07
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid with MolForge

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Related Compounds

3-[2-[5-[3-(2-carboxyethyl)-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[4-(carboxymethyl)phenyl]thiophen-2-yl]thiophen-3-yl]propanoic acid
CID 71231198
4-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 71231222
2-[3-[5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-[5-(3-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]acetic acid
CID 121380597
2-[5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-[5-[5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetic acid
CID 90139417
2-(4-ethylphenyl)-5-[5-[5-[5-[5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 139982263
3-[2-[5-[3-(2-carboxyethyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]propanoic acid
CID 121380606
2-(4-ethylphenyl)-5-[4-[5-(4-ethylphenyl)thiophen-2-yl]phenyl]thiophene
CID 139942065
2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid
CID 144508779
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
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
5-[4-(aminomethyl)phenyl]thiophene-2-carboxylic acid
CID 150344942
(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 70207197

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid?
The IUPAC name of 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid (CID 121380623) is 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid is CCc1ccc(-c2ccc(-c3cc(CCC(=O)O)c(-c4ccc(-c5sc(-c6ccc(-c7ccc(CN)cc7)s6)cc5CCC(=O)O)s4)s3)s2)cc1.
What is the InChIKey of 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid?
The InChIKey is CXMSWYUMZGJLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO4S5/c1-2-24-3-7-26(8-4-24)30-13-15-32(47-30)36-21-28(11-19-38(43)44)40(50-36)34-17-18-35(49-34)41-29(12-20-39(45)46)22-37(51-41)33-16-14-31(48-33)27-9-5-25(23-42)6-10-27/h3-10,13-18,21-22H,2,11-12,19-20,23,42H2,1H3,(H,43,44)(H,45,46).
What are the key properties of 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid?
3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid has a molecular weight of 766.07 g/mol, XLogP of 12.05, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[5-[4-(aminomethyl)phenyl]thiophen-2-yl]-3-(2-carboxyethyl)thiophen-2-yl]thiophen-2-yl]-5-[5-(4-ethylphenyl)thiophen-2-yl]thiophen-3-yl]propanoic acid is sourced from PubChem (CID 121380623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).