4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C21H20N4O4S2 — CID 135572630

IUPAC4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccc(C(=O)O)cc3)nn2C1c1cccs1
InChIInChI=1S/C21H20N4O4S2/c1-3-29-19(28)16-12(2)22-20-23-21(24-25(20)17(16)15-5-4-10-30-15)31-11-13-6-8-14(9-7-13)18(26)27/h4-10,17H,3,11H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyDAHCEXCJGOZDOW-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.18
Rot. Bonds7

About 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 135572630) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID135572630
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccc(C(=O)O)cc3)nn2C1c1cccs1
InChIInChI=1S/C21H20N4O4S2/c1-3-29-19(28)16-12(2)22-20-23-21(24-25(20)17(16)15-5-4-10-30-15)31-11-13-6-8-14(9-7-13)18(26)27/h4-10,17H,3,11H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyDAHCEXCJGOZDOW-UHFFFAOYSA-N
XLogP4.18
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 135572630) is 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(C(=O)O)cc3)nn2C1c1cccs1.
What is the InChIKey of 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is DAHCEXCJGOZDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-3-29-19(28)16-12(2)22-20-23-21(24-25(20)17(16)15-5-4-10-30-15)31-11-13-6-8-14(9-7-13)18(26)27/h4-10,17H,3,11H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 456.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxycarbonyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135572630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).