2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid

C24H25NO2S — CID 10271790

IUPAC2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid
SMILESCc1cccc(-c2ccc(/C(=C/CN(C)CC(=O)O)c3sccc3C)cc2)c1
InChIInChI=1S/C24H25NO2S/c1-17-5-4-6-21(15-17)19-7-9-20(10-8-19)22(24-18(2)12-14-28-24)11-13-25(3)16-23(26)27/h4-12,14-15H,13,16H2,1-3H3,(H,26,27)/b22-11-
InChIKeyGZDABZUVDAPWIV-JJFYIABZSA-N
MW391.54 g/mol
LogP5.48
Rot. Bonds7

About 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid

2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid (PubChem CID 10271790) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid
PubChem CID10271790
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid
SMILESCc1cccc(-c2ccc(/C(=C/CN(C)CC(=O)O)c3sccc3C)cc2)c1
InChIInChI=1S/C24H25NO2S/c1-17-5-4-6-21(15-17)19-7-9-20(10-8-19)22(24-18(2)12-14-28-24)11-13-25(3)16-23(26)27/h4-12,14-15H,13,16H2,1-3H3,(H,26,27)/b22-11-
InChIKeyGZDABZUVDAPWIV-JJFYIABZSA-N
XLogP5.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid (CID 10271790) is 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid is Cc1cccc(-c2ccc(/C(=C/CN(C)CC(=O)O)c3sccc3C)cc2)c1.
What is the InChIKey of 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid?
The InChIKey is GZDABZUVDAPWIV-JJFYIABZSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-17-5-4-6-21(15-17)19-7-9-20(10-8-19)22(24-18(2)12-14-28-24)11-13-25(3)16-23(26)27/h4-12,14-15H,13,16H2,1-3H3,(H,26,27)/b22-11-.
What are the key properties of 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid?
2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid has a molecular weight of 391.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-3-[4-(3-methylphenyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-enyl]amino]acetic acid is sourced from PubChem (CID 10271790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).