(3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

C19H23N2O2S+ — CID 7031159

IUPAC(3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCCOc1ccc(N2C[C@](O)(c3cccs3)[N+]3=C2CCCC3)cc1
InChIInChI=1S/C19H23N2O2S/c1-2-23-16-10-8-15(9-11-16)20-14-19(22,17-6-5-13-24-17)21-12-4-3-7-18(20)21/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3/q+1/t19-/m0/s1
InChIKeyYVMXOIFUYWVMFN-IBGZPJMESA-N
MW343.47 g/mol
LogP3.41
Rot. Bonds4

About (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

(3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 7031159) has the molecular formula C19H23N2O2S+ and a molecular weight of 343.47 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID7031159
Molecular FormulaC19H23N2O2S+
Molecular Weight343.47 g/mol
Exact Mass343.15
IUPAC Name(3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCCOc1ccc(N2C[C@](O)(c3cccs3)[N+]3=C2CCCC3)cc1
InChIInChI=1S/C19H23N2O2S/c1-2-23-16-10-8-15(9-11-16)20-14-19(22,17-6-5-13-24-17)21-12-4-3-7-18(20)21/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3/q+1/t19-/m0/s1
InChIKeyYVMXOIFUYWVMFN-IBGZPJMESA-N
XLogP3.41
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 7031159) is (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is CCOc1ccc(N2C[C@](O)(c3cccs3)[N+]3=C2CCCC3)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is YVMXOIFUYWVMFN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N2O2S/c1-2-23-16-10-8-15(9-11-16)20-14-19(22,17-6-5-13-24-17)21-12-4-3-7-18(20)21/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3/q+1/t19-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
(3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 343.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 7031159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).