4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid

C29H21N3O4S — CID 118591961

IUPAC4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCc1ccc(-c2ccc(-c3nc(-c4ccc(C(=O)O)cc4)c(N)nc3-c3ccc(C(=O)O)cc3)cc2)s1
InChIInChI=1S/C29H21N3O4S/c1-16-2-15-23(37-16)17-3-5-18(6-4-17)24-25(19-7-11-21(12-8-19)28(33)34)32-27(30)26(31-24)20-9-13-22(14-10-20)29(35)36/h2-15H,1H3,(H2,30,32)(H,33,34)(H,35,36)
InChIKeyRZRMTQRGMBMRDK-UHFFFAOYSA-N
MW507.57 g/mol
LogP6.49
Rot. Bonds6

About 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid

4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 118591961) has the molecular formula C29H21N3O4S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID118591961
Molecular FormulaC29H21N3O4S
Molecular Weight507.57 g/mol
Exact Mass507.13
IUPAC Name4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCc1ccc(-c2ccc(-c3nc(-c4ccc(C(=O)O)cc4)c(N)nc3-c3ccc(C(=O)O)cc3)cc2)s1
InChIInChI=1S/C29H21N3O4S/c1-16-2-15-23(37-16)17-3-5-18(6-4-17)24-25(19-7-11-21(12-8-19)28(33)34)32-27(30)26(31-24)20-9-13-22(14-10-20)29(35)36/h2-15H,1H3,(H2,30,32)(H,33,34)(H,35,36)
InChIKeyRZRMTQRGMBMRDK-UHFFFAOYSA-N
XLogP6.49
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid (CID 118591961) is 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid is Cc1ccc(-c2ccc(-c3nc(-c4ccc(C(=O)O)cc4)c(N)nc3-c3ccc(C(=O)O)cc3)cc2)s1.
What is the InChIKey of 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is RZRMTQRGMBMRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O4S/c1-16-2-15-23(37-16)17-3-5-18(6-4-17)24-25(19-7-11-21(12-8-19)28(33)34)32-27(30)26(31-24)20-9-13-22(14-10-20)29(35)36/h2-15H,1H3,(H2,30,32)(H,33,34)(H,35,36).
What are the key properties of 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 507.57 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 118591961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).