[(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

C19H20F2N3OS+ — CID 8585959

IUPAC[(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2N3OS/c1-10(12-7-6-11(20)8-14(12)21)22-9-16-23-18(25)17-13-4-2-3-5-15(13)26-19(17)24-16/h6-8,10,22H,2-5,9H2,1H3,(H,23,24,25)/p+1/t10-/m1/s1
InChIKeyAIAXSHWXJMGBAL-SNVBAGLBSA-O
MW376.45 g/mol
LogP2.97
Rot. Bonds4

About [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

[(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 8585959) has the molecular formula C19H20F2N3OS+ and a molecular weight of 376.45 g/mol. Its IUPAC name is [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
PubChem CID8585959
Molecular FormulaC19H20F2N3OS+
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name[(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2N3OS/c1-10(12-7-6-11(20)8-14(12)21)22-9-16-23-18(25)17-13-4-2-3-5-15(13)26-19(17)24-16/h6-8,10,22H,2-5,9H2,1H3,(H,23,24,25)/p+1/t10-/m1/s1
InChIKeyAIAXSHWXJMGBAL-SNVBAGLBSA-O
XLogP2.97
TPSA62.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium with MolForge

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Related Compounds

(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 2714010
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8014982
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
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8585475
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-[(butan-2-ylamino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030746
2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586120
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
N-[(3-fluorophenyl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94041953
2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium (CID 8585959) is [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium is C[C@@H]([NH2+]Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(F)cc1F.
What is the InChIKey of [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is AIAXSHWXJMGBAL-SNVBAGLBSA-O. The full InChI is InChI=1S/C19H19F2N3OS/c1-10(12-7-6-11(20)8-14(12)21)22-9-16-23-18(25)17-13-4-2-3-5-15(13)26-19(17)24-16/h6-8,10,22H,2-5,9H2,1H3,(H,23,24,25)/p+1/t10-/m1/s1.
What are the key properties of [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
[(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 376.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-difluorophenyl)ethyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 8585959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).