propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H27N3O4S — CID 7271775

IUPACpropan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2ccc(NC(=O)COC)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C20H27N3O4S/c1-6-23-13(4)17(19(25)27-12(2)3)18(22-20(23)28)14-7-9-15(10-8-14)21-16(24)11-26-5/h7-10,12,18H,6,11H2,1-5H3,(H,21,24)(H,22,28)/t18-/m0/s1
InChIKeyVFNSFNSNOZLJSQ-SFHVURJKSA-N
MW405.52 g/mol
LogP2.75
Rot. Bonds7

About propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7271775) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7271775
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Namepropan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2ccc(NC(=O)COC)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C20H27N3O4S/c1-6-23-13(4)17(19(25)27-12(2)3)18(22-20(23)28)14-7-9-15(10-8-14)21-16(24)11-26-5/h7-10,12,18H,6,11H2,1-5H3,(H,21,24)(H,22,28)/t18-/m0/s1
InChIKeyVFNSFNSNOZLJSQ-SFHVURJKSA-N
XLogP2.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (6R)-3-ethyl-4-methyl-6-[4-[(2-phenoxyacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517793
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517791
propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518030
propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3602172
propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93054598
2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7264200
methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 92517810
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
propan-2-yl 6-[4-(decanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663292
propan-2-yl 3,4-dimethyl-6-[4-(nonanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663294
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 7271775) is propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](c2ccc(NC(=O)COC)cc2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VFNSFNSNOZLJSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-6-23-13(4)17(19(25)27-12(2)3)18(22-20(23)28)14-7-9-15(10-8-14)21-16(24)11-26-5/h7-10,12,18H,6,11H2,1-5H3,(H,21,24)(H,22,28)/t18-/m0/s1.
What are the key properties of propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7271775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).