ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H16N2O3S — CID 2907111

IUPACethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccsc1
InChIInChI=1S/C17H16N2O3S/c1-2-22-16(20)13-14(11-6-4-3-5-7-11)18-17(21)19-15(13)12-8-9-23-10-12/h3-10,15H,2H2,1H3,(H2,18,19,21)
InChIKeyGYOOGQCDIDCNKV-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.08
Rot. Bonds4

About ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2907111) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2907111
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccsc1
InChIInChI=1S/C17H16N2O3S/c1-2-22-16(20)13-14(11-6-4-3-5-7-11)18-17(21)19-15(13)12-8-9-23-10-12/h3-10,15H,2H2,1H3,(H2,18,19,21)
InChIKeyGYOOGQCDIDCNKV-UHFFFAOYSA-N
XLogP3.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2907111) is ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccsc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GYOOGQCDIDCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-22-16(20)13-14(11-6-4-3-5-7-11)18-17(21)19-15(13)12-8-9-23-10-12/h3-10,15H,2H2,1H3,(H2,18,19,21).
What are the key properties of ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2907111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).