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

C23H23FN4OS2 — CID 45185742

IUPAC7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc(C(C)n2cnc3sc4c(c3c2=O)CCC(NCc2cccc(F)c2)C4)cs1
InChIInChI=1S/C23H23FN4OS2/c1-13(19-11-30-14(2)27-19)28-12-26-22-21(23(28)29)18-7-6-17(9-20(18)31-22)25-10-15-4-3-5-16(24)8-15/h3-5,8,11-13,17,25H,6-7,9-10H2,1-2H3
InChIKeyKHSULEJEDUEVFC-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.62
Rot. Bonds5

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

7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45185742) has the molecular formula C23H23FN4OS2 and a molecular weight of 454.60 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45185742
Molecular FormulaC23H23FN4OS2
Molecular Weight454.60 g/mol
Exact Mass454.13
IUPAC Name7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc(C(C)n2cnc3sc4c(c3c2=O)CCC(NCc2cccc(F)c2)C4)cs1
InChIInChI=1S/C23H23FN4OS2/c1-13(19-11-30-14(2)27-19)28-12-26-22-21(23(28)29)18-7-6-17(9-20(18)31-22)25-10-15-4-3-5-16(24)8-15/h3-5,8,11-13,17,25H,6-7,9-10H2,1-2H3
InChIKeyKHSULEJEDUEVFC-UHFFFAOYSA-N
XLogP4.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28954704
7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45251108
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
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
(7S)-7-(cyclopropylmethylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42499025
(7R)-7-(cyclopentylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42472347
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626
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
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
3-[(2-chlorophenyl)methyl]-7-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45195377
(7S)-7-[(4-fluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26339342
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45185742) is 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc(C(C)n2cnc3sc4c(c3c2=O)CCC(NCc2cccc(F)c2)C4)cs1.
What is the InChIKey of 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KHSULEJEDUEVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS2/c1-13(19-11-30-14(2)27-19)28-12-26-22-21(23(28)29)18-7-6-17(9-20(18)31-22)25-10-15-4-3-5-16(24)8-15/h3-5,8,11-13,17,25H,6-7,9-10H2,1-2H3.
What are the key properties of 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 454.60 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45185742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).