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

C19H18ClFN2O3S2 — CID 42996715

IUPAC2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)NC1c1ccsc1
InChIInChI=1S/C19H18ClFN2O3S2/c1-11-16(18(24)26-7-6-25-2)17(12-5-8-28-10-12)22-19(27)23(11)13-3-4-15(21)14(20)9-13/h3-5,8-10,17H,6-7H2,1-2H3,(H,22,27)
InChIKeyWYEJNQUKMWWZJK-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.44
Rot. Bonds6

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

2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42996715) has the molecular formula C19H18ClFN2O3S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42996715
Molecular FormulaC19H18ClFN2O3S2
Molecular Weight440.95 g/mol
Exact Mass440.04
IUPAC Name2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)NC1c1ccsc1
InChIInChI=1S/C19H18ClFN2O3S2/c1-11-16(18(24)26-7-6-25-2)17(12-5-8-28-10-12)22-19(27)23(11)13-3-4-15(21)14(20)9-13/h3-5,8-10,17H,6-7H2,1-2H3,(H,22,27)
InChIKeyWYEJNQUKMWWZJK-UHFFFAOYSA-N
XLogP4.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate (CID 42996715) is 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)NC1c1ccsc1.
What is the InChIKey of 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WYEJNQUKMWWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S2/c1-11-16(18(24)26-7-6-25-2)17(12-5-8-28-10-12)22-19(27)23(11)13-3-4-15(21)14(20)9-13/h3-5,8-10,17H,6-7H2,1-2H3,(H,22,27).
What are the key properties of 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 440.95 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42996715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).