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

C18H17ClN4O2S — CID 74221042

IUPAC2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESCC(C)c1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C18H17ClN4O2S/c1-10(2)16-21-17(13-7-8-14(19)26-13)23-18(22-16)20-12-5-3-11(4-6-12)9-15(24)25/h3-8,10H,9H2,1-2H3,(H,24,25)(H,20,21,22,23)
InChIKeyVZTZARIZPILSTN-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.75
Rot. Bonds6

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

2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (PubChem CID 74221042) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
PubChem CID74221042
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESCC(C)c1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C18H17ClN4O2S/c1-10(2)16-21-17(13-7-8-14(19)26-13)23-18(22-16)20-12-5-3-11(4-6-12)9-15(24)25/h3-8,10H,9H2,1-2H3,(H,24,25)(H,20,21,22,23)
InChIKeyVZTZARIZPILSTN-UHFFFAOYSA-N
XLogP4.75
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-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-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (CID 74221042) is 2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is CC(C)c1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1.
What is the InChIKey of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The InChIKey is VZTZARIZPILSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-10(2)16-21-17(13-7-8-14(19)26-13)23-18(22-16)20-12-5-3-11(4-6-12)9-15(24)25/h3-8,10H,9H2,1-2H3,(H,24,25)(H,20,21,22,23).
What are the key properties of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-(5-chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid has a molecular weight of 388.88 g/mol, XLogP of 4.75, 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-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 74221042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).