methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C13H15BrN2O2S2 — CID 8822121

IUPACmethyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2cc(Br)cs2)C(C(=O)OC)=C1C
InChIInChI=1S/C13H15BrN2O2S2/c1-4-16-7(2)10(12(17)18-3)11(15-13(16)19)9-5-8(14)6-20-9/h5-6,11H,4H2,1-3H3,(H,15,19)/t11-/m0/s1
InChIKeyXAAZUZYUQXUWGL-NSHDSACASA-N
MW375.31 g/mol
LogP3.21
Rot. Bonds3

About methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8822121) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8822121
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC Namemethyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2cc(Br)cs2)C(C(=O)OC)=C1C
InChIInChI=1S/C13H15BrN2O2S2/c1-4-16-7(2)10(12(17)18-3)11(15-13(16)19)9-5-8(14)6-20-9/h5-6,11H,4H2,1-3H3,(H,15,19)/t11-/m0/s1
InChIKeyXAAZUZYUQXUWGL-NSHDSACASA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864334
methyl (6S)-6-(3-bromo-4-fluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448994
methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822068
2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862895
ethyl (6R)-6-(4-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086172
methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 46120233
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4660269
ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4005428
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
methyl (6R)-3-ethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101715
methyl 3-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5126096

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8822121) is methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](c2cc(Br)cs2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XAAZUZYUQXUWGL-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-4-16-7(2)10(12(17)18-3)11(15-13(16)19)9-5-8(14)6-20-9/h5-6,11H,4H2,1-3H3,(H,15,19)/t11-/m0/s1.
What are the key properties of methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 375.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8822121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).