2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H24ClN3O4S — CID 3941271

IUPAC2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-14-19(22(29)31-12-11-30-3)20(26-23(32)27(14)2)15-7-9-18(10-8-15)25-21(28)16-5-4-6-17(24)13-16/h4-10,13,20H,11-12H2,1-3H3,(H,25,28)(H,26,32)
InChIKeyJHFXSZDHOQQFAH-UHFFFAOYSA-N
MW473.98 g/mol
LogP3.92
Rot. Bonds7

About 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3941271) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3941271
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-14-19(22(29)31-12-11-30-3)20(26-23(32)27(14)2)15-7-9-18(10-8-15)25-21(28)16-5-4-6-17(24)13-16/h4-10,13,20H,11-12H2,1-3H3,(H,25,28)(H,26,32)
InChIKeyJHFXSZDHOQQFAH-UHFFFAOYSA-N
XLogP3.92
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 6-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4566009
ethyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663300
2-methoxyethyl 6-[4-[(3-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3906708
2-methoxyethyl 6-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4553508
2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763312
2-methoxyethyl 6-[4-(4-chlorobutanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5121701
2-methoxyethyl 3,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3656211
2-methoxyethyl 6-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763392
2-methylpropyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763381
2-methoxyethyl 3,4-dimethyl-6-[4-(naphthalen-1-ylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4283072
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-(2-methylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7288472
2-methoxyethyl 3,4-dimethyl-6-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3557202

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3941271) is 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JHFXSZDHOQQFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-14-19(22(29)31-12-11-30-3)20(26-23(32)27(14)2)15-7-9-18(10-8-15)25-21(28)16-5-4-6-17(24)13-16/h4-10,13,20H,11-12H2,1-3H3,(H,25,28)(H,26,32).
What are the key properties of 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 473.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-[4-[(3-chlorobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3941271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).