N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C20H20FN3O2S2 — CID 8840518

IUPACN-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1ccccc1F
InChIInChI=1S/C20H20FN3O2S2/c21-14-7-3-1-5-12(14)9-22-17(25)11-27-10-16-23-19(26)18-13-6-2-4-8-15(13)28-20(18)24-16/h1,3,5,7H,2,4,6,8-11H2,(H,22,25)(H,23,24,26)
InChIKeyMMUVHVXWIZDPEX-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.55
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 8840518) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID8840518
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1ccccc1F
InChIInChI=1S/C20H20FN3O2S2/c21-14-7-3-1-5-12(14)9-22-17(25)11-27-10-16-23-19(26)18-13-6-2-4-8-15(13)28-20(18)24-16/h1,3,5,7H,2,4,6,8-11H2,(H,22,25)(H,23,24,26)
InChIKeyMMUVHVXWIZDPEX-UHFFFAOYSA-N
XLogP3.55
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide with MolForge

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55594348
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 55692589
N-benzyl-2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]acetamide
CID 46443470
N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783496
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 167855234
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 24571360
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30492882
2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530
N-[(4-chlorophenyl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27660364
N-(3-hydroxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783159
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 42024146

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 8840518) is N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is MMUVHVXWIZDPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c21-14-7-3-1-5-12(14)9-22-17(25)11-27-10-16-23-19(26)18-13-6-2-4-8-15(13)28-20(18)24-16/h1,3,5,7H,2,4,6,8-11H2,(H,22,25)(H,23,24,26).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 8840518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).