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

C26H29N3O3S — CID 93054598

IUPACpropan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2ccc(NC(=O)/C=C/c3ccccc3)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C26H29N3O3S/c1-5-29-18(4)23(25(31)32-17(2)3)24(28-26(29)33)20-12-14-21(15-13-20)27-22(30)16-11-19-9-7-6-8-10-19/h6-17,24H,5H2,1-4H3,(H,27,30)(H,28,33)/b16-11+/t24-/m0/s1
InChIKeyQXUUEIBMOWFVPK-VLSFKVKESA-N
MW463.60 g/mol
LogP4.82
Rot. Bonds7

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

propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93054598) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93054598
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Namepropan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2ccc(NC(=O)/C=C/c3ccccc3)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C26H29N3O3S/c1-5-29-18(4)23(25(31)32-17(2)3)24(28-26(29)33)20-12-14-21(15-13-20)27-22(30)16-11-19-9-7-6-8-10-19/h6-17,24H,5H2,1-4H3,(H,27,30)(H,28,33)/b16-11+/t24-/m0/s1
InChIKeyQXUUEIBMOWFVPK-VLSFKVKESA-N
XLogP4.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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
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 (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7271775
2-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4272973
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 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3602172
propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93097977
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297456
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-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](c2ccc(NC(=O)/C=C/c3ccccc3)cc2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QXUUEIBMOWFVPK-VLSFKVKESA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-5-29-18(4)23(25(31)32-17(2)3)24(28-26(29)33)20-12-14-21(15-13-20)27-22(30)16-11-19-9-7-6-8-10-19/h6-17,24H,5H2,1-4H3,(H,27,30)(H,28,33)/b16-11+/t24-/m0/s1.
What are the key properties of propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93054598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).