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

C18H15ClN4O2S — CID 74221105

IUPAC2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C3CC3)n2)cc1
InChIInChI=1S/C18H15ClN4O2S/c19-14-8-7-13(26-14)17-21-16(11-3-4-11)22-18(23-17)20-12-5-1-10(2-6-12)9-15(24)25/h1-2,5-8,11H,3-4,9H2,(H,24,25)(H,20,21,22,23)
InChIKeyQXVKNAPSFPPHOO-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.50
Rot. Bonds6

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

2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (PubChem CID 74221105) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
PubChem CID74221105
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C3CC3)n2)cc1
InChIInChI=1S/C18H15ClN4O2S/c19-14-8-7-13(26-14)17-21-16(11-3-4-11)22-18(23-17)20-12-5-1-10(2-6-12)9-15(24)25/h1-2,5-8,11H,3-4,9H2,(H,24,25)(H,20,21,22,23)
InChIKeyQXVKNAPSFPPHOO-UHFFFAOYSA-N
XLogP4.50
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(4-((2-(5-Chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl)amino)phenyl)acetic acid
CID 15951010
(4-{[4-(3-Chlorophenyl)-6-Cyclopropyl-1,3,5-Triazin-2-Yl]amino}phenyl)acetic Acid
CID 74221165
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
2-(4-(5-Ethyl-6-methyl-2-(5-(methylthio)thiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54586994
4-[[4-(5-Chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 73603954
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221042
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221099
4-[[4-(5-Chloro-2-thienyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221101
4-[[4-(5-Chloro-2-thienyl)-6-methyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221102
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221104
2-[4-[[4-(4-Chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221166
2-[4-[[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221168

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (CID 74221105) is 2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C3CC3)n2)cc1.
What is the InChIKey of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The InChIKey is QXVKNAPSFPPHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c19-14-8-7-13(26-14)17-21-16(11-3-4-11)22-18(23-17)20-12-5-1-10(2-6-12)9-15(24)25/h1-2,5-8,11H,3-4,9H2,(H,24,25)(H,20,21,22,23).
What are the key properties of 2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-(5-chlorothiophen-2-yl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid has a molecular weight of 386.86 g/mol, XLogP of 4.50, 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-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 74221105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).