3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

C29H32N5O2S+ — CID 123940352

IUPAC3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(CC3=NC4N=CC=C[N+]4=N3)C2)CC1
InChIInChI=1S/C29H31N5O2S/c1-19-8-10-20(11-9-19)24-17-33(18-26-31-29-30-13-5-14-34(29)32-26)15-12-22(24)23-16-25(37-27(23)28(35)36)21-6-3-2-4-7-21/h2-7,13-14,16,19-20,29H,8-12,15,17-18H2,1H3/p+1
InChIKeyCJWCMHFQWBXUTC-UHFFFAOYSA-O
MW514.68 g/mol
LogP6.16
Rot. Bonds6

About 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 123940352) has the molecular formula C29H32N5O2S+ and a molecular weight of 514.68 g/mol. Its IUPAC name is 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID123940352
Molecular FormulaC29H32N5O2S+
Molecular Weight514.68 g/mol
Exact Mass514.23
IUPAC Name3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(CC3=NC4N=CC=C[N+]4=N3)C2)CC1
InChIInChI=1S/C29H31N5O2S/c1-19-8-10-20(11-9-19)24-17-33(18-26-31-29-30-13-5-14-34(29)32-26)15-12-22(24)23-16-25(37-27(23)28(35)36)21-6-3-2-4-7-21/h2-7,13-14,16,19-20,29H,8-12,15,17-18H2,1H3/p+1
InChIKeyCJWCMHFQWBXUTC-UHFFFAOYSA-O
XLogP6.16
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (CID 123940352) is 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(CC3=NC4N=CC=C[N+]4=N3)C2)CC1.
What is the InChIKey of 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is CJWCMHFQWBXUTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N5O2S/c1-19-8-10-20(11-9-19)24-17-33(18-26-31-29-30-13-5-14-34(29)32-26)15-12-22(24)23-16-25(37-27(23)28(35)36)21-6-3-2-4-7-21/h2-7,13-14,16,19-20,29H,8-12,15,17-18H2,1H3/p+1.
What are the key properties of 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 514.68 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 123940352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).