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

C23H29N5O3S2 — CID 154953722

IUPACethyl 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
SMILESCCOC(=O)C1=C(CN2CCN3C(=S)N(CC4(C=O)CC4)CC3C2)NC(c2nccs2)=CC1
InChIInChI=1S/C23H29N5O3S2/c1-2-31-21(30)17-3-4-18(20-24-7-10-33-20)25-19(17)13-26-8-9-28-16(11-26)12-27(22(28)32)14-23(15-29)5-6-23/h4,7,10,15-16,25H,2-3,5-6,8-9,11-14H2,1H3
InChIKeyMJPKNUGLNGYBTD-UHFFFAOYSA-N
MW487.65 g/mol
LogP1.86
Rot. Bonds8

About 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

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 (PubChem CID 154953722) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID154953722
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=C(CN2CCN3C(=S)N(CC4(C=O)CC4)CC3C2)NC(c2nccs2)=CC1
InChIInChI=1S/C23H29N5O3S2/c1-2-31-21(30)17-3-4-18(20-24-7-10-33-20)25-19(17)13-26-8-9-28-16(11-26)12-27(22(28)32)14-23(15-29)5-6-23/h4,7,10,15-16,25H,2-3,5-6,8-9,11-14H2,1H3
InChIKeyMJPKNUGLNGYBTD-UHFFFAOYSA-N
XLogP1.86
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 51.86
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCN3C(=S)N(CC4(C=O)CC4)CC3C2)NC(c2nccs2)=CC1.
What is the InChIKey of 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?
The InChIKey is MJPKNUGLNGYBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-2-31-21(30)17-3-4-18(20-24-7-10-33-20)25-19(17)13-26-8-9-28-16(11-26)12-27(22(28)32)14-23(15-29)5-6-23/h4,7,10,15-16,25H,2-3,5-6,8-9,11-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 487.65 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154953722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).