ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H18N2O2S2 — CID 2979008

IUPACethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cc(C)sc1C
InChIInChI=1S/C14H18N2O2S2/c1-5-18-13(17)11-8(3)15-14(19)16-12(11)10-6-7(2)20-9(10)4/h6,12H,5H2,1-4H3,(H2,15,16,19)
InChIKeyVJRNYQQEIBGDIP-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.72
Rot. Bonds3

About ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2979008) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2979008
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Nameethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cc(C)sc1C
InChIInChI=1S/C14H18N2O2S2/c1-5-18-13(17)11-8(3)15-14(19)16-12(11)10-6-7(2)20-9(10)4/h6,12H,5H2,1-4H3,(H2,15,16,19)
InChIKeyVJRNYQQEIBGDIP-UHFFFAOYSA-N
XLogP2.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.72
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-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2979008) is ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1cc(C)sc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VJRNYQQEIBGDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-5-18-13(17)11-8(3)15-14(19)16-12(11)10-6-7(2)20-9(10)4/h6,12H,5H2,1-4H3,(H2,15,16,19).
What are the key properties of ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylthiophen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2979008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).