ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

C23H31N5O3S2 — CID 154953805

IUPACethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C=O)CC3C2)NC(c2nccs2)=CC1
InChIInChI=1S/C23H31N5O3S2/c1-4-31-21(30)17-5-6-18(20-24-7-10-33-20)25-19(17)13-26-8-9-28-16(11-26)12-27(22(28)32)14-23(2,3)15-29/h6-7,10,15-16,25H,4-5,8-9,11-14H2,1-3H3
InChIKeyARKSKSXFUDJVKR-UHFFFAOYSA-N
MW489.67 g/mol
LogP2.11
Rot. Bonds8

About ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 154953805) has the molecular formula C23H31N5O3S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID154953805
Molecular FormulaC23H31N5O3S2
Molecular Weight489.67 g/mol
Exact Mass489.19
IUPAC Nameethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C=O)CC3C2)NC(c2nccs2)=CC1
InChIInChI=1S/C23H31N5O3S2/c1-4-31-21(30)17-5-6-18(20-24-7-10-33-20)25-19(17)13-26-8-9-28-16(11-26)12-27(22(28)32)14-23(2,3)15-29/h6-7,10,15-16,25H,4-5,8-9,11-14H2,1-3H3
InChIKeyARKSKSXFUDJVKR-UHFFFAOYSA-N
XLogP2.11
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-6-(morpholin-4-ylmethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159572
ethyl 2-[[2-[(1-formylcyclopropyl)methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953722
Ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953737
Methyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953756
1-[[[4-[[3-Ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 154953761
3-[7-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 154953767
Methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953806
3-[[4-[[3-Methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid
CID 154953808
methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953852
Methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953865
ethyl 6-[[2-(2,2-dimethyl-3-oxopropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155375303
Ethyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 155421090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 154953805) is ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C=O)CC3C2)NC(c2nccs2)=CC1.
What is the InChIKey of ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ARKSKSXFUDJVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S2/c1-4-31-21(30)17-5-6-18(20-24-7-10-33-20)25-19(17)13-26-8-9-28-16(11-26)12-27(22(28)32)14-23(2,3)15-29/h6-7,10,15-16,25H,4-5,8-9,11-14H2,1-3H3.
What are the key properties of ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 489.67 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 154953805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).