ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O3S — CID 2885598

IUPACethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc(OC)c1
InChIInChI=1S/C20H20N2O3S/c1-3-25-19(23)16-17(13-8-5-4-6-9-13)21-20(26)22-18(16)14-10-7-11-15(12-14)24-2/h4-12,18H,3H2,1-2H3,(H2,21,22,26)
InChIKeyXASXMKQIYGMQJP-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.19
Rot. Bonds5

About ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2885598) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2885598
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc(OC)c1
InChIInChI=1S/C20H20N2O3S/c1-3-25-19(23)16-17(13-8-5-4-6-9-13)21-20(26)22-18(16)14-10-7-11-15(12-14)24-2/h4-12,18H,3H2,1-2H3,(H2,21,22,26)
InChIKeyXASXMKQIYGMQJP-UHFFFAOYSA-N
XLogP3.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2885598) is ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc(OC)c1.
What is the InChIKey of ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XASXMKQIYGMQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-25-19(23)16-17(13-8-5-4-6-9-13)21-20(26)22-18(16)14-10-7-11-15(12-14)24-2/h4-12,18H,3H2,1-2H3,(H2,21,22,26).
What are the key properties of ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2885598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).