3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

C27H28F3N3O4S — CID 15005718

IUPAC3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H28F3N3O4S/c1-3-36-24(34)22-17(2)31-25(38)33(23(22)20-11-7-8-12-21(20)27(28,29)30)26(35)37-19-13-14-32(16-19)15-18-9-5-4-6-10-18/h4-12,19,23H,3,13-16H2,1-2H3,(H,31,38)/t19-,23?/m0/s1
InChIKeyRXEAZMNBPIAQJX-HSTJUUNISA-N
MW547.60 g/mol
LogP5.18
Rot. Bonds6

About 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 15005718) has the molecular formula C27H28F3N3O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID15005718
Molecular FormulaC27H28F3N3O4S
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC Name3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H28F3N3O4S/c1-3-36-24(34)22-17(2)31-25(38)33(23(22)20-11-7-8-12-21(20)27(28,29)30)26(35)37-19-13-14-32(16-19)15-18-9-5-4-6-10-18/h4-12,19,23H,3,13-16H2,1-2H3,(H,31,38)/t19-,23?/m0/s1
InChIKeyRXEAZMNBPIAQJX-HSTJUUNISA-N
XLogP5.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 15005718) is 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is RXEAZMNBPIAQJX-HSTJUUNISA-N. The full InChI is InChI=1S/C27H28F3N3O4S/c1-3-36-24(34)22-17(2)31-25(38)33(23(22)20-11-7-8-12-21(20)27(28,29)30)26(35)37-19-13-14-32(16-19)15-18-9-5-4-6-10-18/h4-12,19,23H,3,13-16H2,1-2H3,(H,31,38)/t19-,23?/m0/s1.
What are the key properties of 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 547.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 15005718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).