7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H26F2N4O2S — CID 45173938

IUPAC7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCN1CCOCC1)CC(NCc1cc(F)cc(F)c1)CC3
InChIInChI=1S/C23H26F2N4O2S/c24-16-9-15(10-17(25)11-16)13-26-18-1-2-19-20(12-18)32-22-21(19)23(30)29(14-27-22)4-3-28-5-7-31-8-6-28/h9-11,14,18,26H,1-8,12-13H2
InChIKeyQILCIAGMJZFFIU-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.72
Rot. Bonds6

About 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45173938) has the molecular formula C23H26F2N4O2S and a molecular weight of 460.55 g/mol. Its IUPAC name is 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45173938
Molecular FormulaC23H26F2N4O2S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCN1CCOCC1)CC(NCc1cc(F)cc(F)c1)CC3
InChIInChI=1S/C23H26F2N4O2S/c24-16-9-15(10-17(25)11-16)13-26-18-1-2-19-20(12-18)32-22-21(19)23(30)29(14-27-22)4-3-28-5-7-31-8-6-28/h9-11,14,18,26H,1-8,12-13H2
InChIKeyQILCIAGMJZFFIU-UHFFFAOYSA-N
XLogP2.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-[2-(4-fluorophenyl)ethylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118756972
(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26340338
(7S)-7-[(4-fluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26339342
(7S)-7-(cyclopropylmethylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42499025
(7R)-3-(pyridin-4-ylmethyl)-7-[(3,4,5-trifluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25364965
3-[(3-fluorophenyl)methyl]-7-[(1-methylimidazol-2-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126462683
(7R)-7-(cyclopentylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42472347
7-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246237
(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29085373
3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45239591
7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204051
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45173938) is 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1CCN1CCOCC1)CC(NCc1cc(F)cc(F)c1)CC3.
What is the InChIKey of 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QILCIAGMJZFFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2S/c24-16-9-15(10-17(25)11-16)13-26-18-1-2-19-20(12-18)32-22-21(19)23(30)29(14-27-22)4-3-28-5-7-31-8-6-28/h9-11,14,18,26H,1-8,12-13H2.
What are the key properties of 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 460.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45173938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).