ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H19N5O3S — CID 55518165

IUPACethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2n[nH]c(/C=C/c3ccccc3)n2)NC(=O)NC1
InChIInChI=1S/C18H19N5O3S/c1-2-26-16(24)13-10-19-17(25)20-14(13)11-27-18-21-15(22-23-18)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H2,19,20,25)(H,21,22,23)/b9-8+
InChIKeyLQZDQBTVECVNGH-CMDGGOBGSA-N
MW385.45 g/mol
LogP2.20
Rot. Bonds7

About ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55518165) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55518165
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Nameethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2n[nH]c(/C=C/c3ccccc3)n2)NC(=O)NC1
InChIInChI=1S/C18H19N5O3S/c1-2-26-16(24)13-10-19-17(25)20-14(13)11-27-18-21-15(22-23-18)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H2,19,20,25)(H,21,22,23)/b9-8+
InChIKeyLQZDQBTVECVNGH-CMDGGOBGSA-N
XLogP2.20
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55518165) is ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2n[nH]c(/C=C/c3ccccc3)n2)NC(=O)NC1.
What is the InChIKey of ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LQZDQBTVECVNGH-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-26-16(24)13-10-19-17(25)20-14(13)11-27-18-21-15(22-23-18)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H2,19,20,25)(H,21,22,23)/b9-8+.
What are the key properties of ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55518165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).