methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H18FN3O4S — CID 9402747

IUPACmethyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)[nH]c(=O)c2c1CC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H18FN3O4S/c1-10-22-17(25)15-13(16(19(26)27-2)28-18(15)23-10)9-14(24)21-8-7-11-3-5-12(20)6-4-11/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyWTBPKWRYYGVDRL-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.12
Rot. Bonds6

About methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 9402747) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID9402747
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Namemethyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)[nH]c(=O)c2c1CC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H18FN3O4S/c1-10-22-17(25)15-13(16(19(26)27-2)28-18(15)23-10)9-14(24)21-8-7-11-3-5-12(20)6-4-11/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyWTBPKWRYYGVDRL-UHFFFAOYSA-N
XLogP2.12
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39084711
methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24507619
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
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2-(2,4-dimethylquinolin-3-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
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N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465627
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
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2-(4-methoxyphenyl)-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]acetamide
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4-fluoro-N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
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methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2475625

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 9402747) is methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)[nH]c(=O)c2c1CC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WTBPKWRYYGVDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-10-22-17(25)15-13(16(19(26)27-2)28-18(15)23-10)9-14(24)21-8-7-11-3-5-12(20)6-4-11/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 9402747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).