2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H20FN3OS — CID 8014982

IUPAC2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(Cc1cccc(F)c1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H20FN3OS/c1-23(10-12-5-4-6-13(20)9-12)11-16-21-18(24)17-14-7-2-3-8-15(14)25-19(17)22-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,22,24)
InChIKeyIMBRIEPFKIUCHH-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.63
Rot. Bonds4

About 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8014982) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8014982
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(Cc1cccc(F)c1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H20FN3OS/c1-23(10-12-5-4-6-13(20)9-12)11-16-21-18(24)17-14-7-2-3-8-15(14)25-19(17)22-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,22,24)
InChIKeyIMBRIEPFKIUCHH-UHFFFAOYSA-N
XLogP3.63
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

10-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 9023179
2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2656842
10-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135432025
3-fluoro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 3206589
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
10-[[(2-chlorophenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40630775
N-[(3-fluorophenyl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94041953
10-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2689931
N-(2,6-dimethylphenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide
CID 2690061
10-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55838220
N-(2,6-dichlorophenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide
CID 4824916
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8014982) is 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN(Cc1cccc(F)c1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IMBRIEPFKIUCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-23(10-12-5-4-6-13(20)9-12)11-16-21-18(24)17-14-7-2-3-8-15(14)25-19(17)22-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,22,24).
What are the key properties of 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 357.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8014982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).