2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H18FN3O2S — CID 135852950

IUPAC2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCN(Cc1ccc(OC)c(F)c1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H18FN3O2S/c1-3-21(9-11-4-5-14(23-2)12(18)8-11)10-15-19-13-6-7-24-16(13)17(22)20-15/h4-8H,3,9-10H2,1-2H3,(H,19,20,22)
InChIKeyUYGYSPSJYXAVMB-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.15
Rot. Bonds6

About 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135852950) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135852950
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCN(Cc1ccc(OC)c(F)c1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H18FN3O2S/c1-3-21(9-11-4-5-14(23-2)12(18)8-11)10-15-19-13-6-7-24-16(13)17(22)20-15/h4-8H,3,9-10H2,1-2H3,(H,19,20,22)
InChIKeyUYGYSPSJYXAVMB-UHFFFAOYSA-N
XLogP3.15
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzenesulfonamide
CID 167775688
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 137278147
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777080
2-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808562
2-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136768010
4-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]naphthalene-1-carboxamide
CID 135926948
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135900624
2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808598

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135852950) is 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCN(Cc1ccc(OC)c(F)c1)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UYGYSPSJYXAVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-3-21(9-11-4-5-14(23-2)12(18)8-11)10-15-19-13-6-7-24-16(13)17(22)20-15/h4-8H,3,9-10H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 347.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135852950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).