methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate

C17H16N2O2S — CID 124561522

IUPACmethyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2cccs2)=N[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-11-14(17(20)21-2)15(12-7-4-3-5-8-12)19-16(18-11)13-9-6-10-22-13/h3-10,15H,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyMFRRVERJLGXNQS-HNNXBMFYSA-N
MW312.39 g/mol
LogP3.29
Rot. Bonds3

About methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 124561522) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID124561522
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Namemethyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2cccs2)=N[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-11-14(17(20)21-2)15(12-7-4-3-5-8-12)19-16(18-11)13-9-6-10-22-13/h3-10,15H,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyMFRRVERJLGXNQS-HNNXBMFYSA-N
XLogP3.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate (CID 124561522) is methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(c2cccs2)=N[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MFRRVERJLGXNQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-14(17(20)21-2)15(12-7-4-3-5-8-12)19-16(18-11)13-9-6-10-22-13/h3-10,15H,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 124561522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).