benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C18H22N2O4S — CID 91347711

IUPACbenzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CCCC1=NC(=S)NCC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-2-23-16(21)10-6-9-15-14(11-19-18(25)20-15)17(22)24-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,19,25)
InChIKeyMJIKOVVYVGHOPU-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.41
Rot. Bonds8

About benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91347711) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91347711
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namebenzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CCCC1=NC(=S)NCC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-2-23-16(21)10-6-9-15-14(11-19-18(25)20-15)17(22)24-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,19,25)
InChIKeyMJIKOVVYVGHOPU-UHFFFAOYSA-N
XLogP2.41
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91347711) is benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)CCCC1=NC(=S)NCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MJIKOVVYVGHOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-23-16(21)10-6-9-15-14(11-19-18(25)20-15)17(22)24-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,19,25).
What are the key properties of benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91347711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).