methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H14ClN3O5S — CID 8651789

IUPACmethyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C17H14ClN3O5S/c1-8-14(16(22)25-2)15(20-17(27)19-8)13-6-5-12(26-13)10-4-3-9(21(23)24)7-11(10)18/h3-7,15H,1-2H3,(H2,19,20,27)/t15-/m1/s1
InChIKeyACVBVLHXOKUTNV-OAHLLOKOSA-N
MW407.84 g/mol
LogP3.47
Rot. Bonds4

About methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8651789) has the molecular formula C17H14ClN3O5S and a molecular weight of 407.84 g/mol. Its IUPAC name is methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8651789
Molecular FormulaC17H14ClN3O5S
Molecular Weight407.84 g/mol
Exact Mass407.03
IUPAC Namemethyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C17H14ClN3O5S/c1-8-14(16(22)25-2)15(20-17(27)19-8)13-6-5-12(26-13)10-4-3-9(21(23)24)7-11(10)18/h3-7,15H,1-2H3,(H2,19,20,27)/t15-/m1/s1
InChIKeyACVBVLHXOKUTNV-OAHLLOKOSA-N
XLogP3.47
TPSA106.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2978023
2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652190
2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652183
methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105691
methyl (4S)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446143
methyl (4R)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446146
methyl 4-[5-(2-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2874827
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
1-[4-(2-chloro-5-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 102324236
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
methyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803219
methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51057424

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8651789) is methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ACVBVLHXOKUTNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14ClN3O5S/c1-8-14(16(22)25-2)15(20-17(27)19-8)13-6-5-12(26-13)10-4-3-9(21(23)24)7-11(10)18/h3-7,15H,1-2H3,(H2,19,20,27)/t15-/m1/s1.
What are the key properties of methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.84 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8651789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).