ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate

C19H19FN2O3S2 — CID 135671525

IUPACethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCc2c(C(=O)OCC)sc3cccc(F)c23)n1
InChIInChI=1S/C19H19FN2O3S2/c1-3-6-11-9-15(23)22-19(21-11)26-10-12-16-13(20)7-5-8-14(16)27-17(12)18(24)25-4-2/h5,7-9H,3-4,6,10H2,1-2H3,(H,21,22,23)
InChIKeyOUUVXVWLJZUKKG-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.55
Rot. Bonds7

About ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate (PubChem CID 135671525) has the molecular formula C19H19FN2O3S2 and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
PubChem CID135671525
Molecular FormulaC19H19FN2O3S2
Molecular Weight406.50 g/mol
Exact Mass406.08
IUPAC Nameethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCc2c(C(=O)OCC)sc3cccc(F)c23)n1
InChIInChI=1S/C19H19FN2O3S2/c1-3-6-11-9-15(23)22-19(21-11)26-10-12-16-13(20)7-5-8-14(16)27-17(12)18(24)25-4-2/h5,7-9H,3-4,6,10H2,1-2H3,(H,21,22,23)
InChIKeyOUUVXVWLJZUKKG-UHFFFAOYSA-N
XLogP4.55
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 24456283
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 39966198
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8098309
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 8281471
(4-Oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 8282879
(4-Oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-fluoro-1-benzothiophene-2-carboxylate
CID 8324448
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-1-benzothiophene-2-carboxylate
CID 8352499
(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-1-benzothiophene-2-carboxylate
CID 8398287
(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8958625
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062005
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062223
(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate (CID 135671525) is ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate is CCCc1cc(=O)[nH]c(SCc2c(C(=O)OCC)sc3cccc(F)c23)n1.
What is the InChIKey of ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is OUUVXVWLJZUKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S2/c1-3-6-11-9-15(23)22-19(21-11)26-10-12-16-13(20)7-5-8-14(16)27-17(12)18(24)25-4-2/h5,7-9H,3-4,6,10H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135671525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).