2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid

C17H15ClN4O2S — CID 74221099

IUPAC2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESCCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-14-20-16(12-7-8-13(18)25-12)22-17(21-14)19-11-5-3-10(4-6-11)9-15(23)24/h3-8H,2,9H2,1H3,(H,23,24)(H,19,20,21,22)
InChIKeyQHYCZHZMOWPWPY-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.19
Rot. Bonds6

About 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid

2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (PubChem CID 74221099) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
PubChem CID74221099
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESCCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-14-20-16(12-7-8-13(18)25-12)22-17(21-14)19-11-5-3-10(4-6-11)9-15(23)24/h3-8H,2,9H2,1H3,(H,23,24)(H,19,20,21,22)
InChIKeyQHYCZHZMOWPWPY-UHFFFAOYSA-N
XLogP4.19
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (CID 74221099) is 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1.
What is the InChIKey of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The InChIKey is QHYCZHZMOWPWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-2-14-20-16(12-7-8-13(18)25-12)22-17(21-14)19-11-5-3-10(4-6-11)9-15(23)24/h3-8H,2,9H2,1H3,(H,23,24)(H,19,20,21,22).
What are the key properties of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid has a molecular weight of 374.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 74221099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).