methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate

C17H14ClFN2O2S2 — CID 8650408

IUPACmethyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cccs1
InChIInChI=1S/C17H14ClFN2O2S2/c1-9-14(16(22)23-2)15(13-4-3-7-25-13)20-17(24)21(9)10-5-6-12(19)11(18)8-10/h3-8,15H,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeyWYXFNDZNODXMOS-OAHLLOKOSA-N
MW396.90 g/mol
LogP4.42
Rot. Bonds3

About methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8650408) has the molecular formula C17H14ClFN2O2S2 and a molecular weight of 396.90 g/mol. Its IUPAC name is methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8650408
Molecular FormulaC17H14ClFN2O2S2
Molecular Weight396.90 g/mol
Exact Mass396.02
IUPAC Namemethyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cccs1
InChIInChI=1S/C17H14ClFN2O2S2/c1-9-14(16(22)23-2)15(13-4-3-7-25-13)20-17(24)21(9)10-5-6-12(19)11(18)8-10/h3-8,15H,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeyWYXFNDZNODXMOS-OAHLLOKOSA-N
XLogP4.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41464567
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42935286
2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42996715
2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 8650377
methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354624
methyl (6S)-3-(3,4-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650948
methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25327662
methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339
methyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970077
methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 25356840

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 8650408) is methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cccs1.
What is the InChIKey of methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WYXFNDZNODXMOS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14ClFN2O2S2/c1-9-14(16(22)23-2)15(13-4-3-7-25-13)20-17(24)21(9)10-5-6-12(19)11(18)8-10/h3-8,15H,1-2H3,(H,20,24)/t15-/m1/s1.
What are the key properties of methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 396.90 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8650408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).