2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H24FN3O2S2 — CID 86954496

IUPAC2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCc4ccc(F)cc4C3C)[nH]c(=O)c2c1C
InChIInChI=1S/C22H24FN3O2S2/c1-11-13(3)30-21-19(11)20(27)24-18(25-21)10-29-14(4)22(28)26-8-7-15-5-6-16(23)9-17(15)12(26)2/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,24,25,27)
InChIKeySFRZUZGQHKMMRR-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.51
Rot. Bonds4

About 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 86954496) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID86954496
Molecular FormulaC22H24FN3O2S2
Molecular Weight445.59 g/mol
Exact Mass445.13
IUPAC Name2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCc4ccc(F)cc4C3C)[nH]c(=O)c2c1C
InChIInChI=1S/C22H24FN3O2S2/c1-11-13(3)30-21-19(11)20(27)24-18(25-21)10-29-14(4)22(28)26-8-7-15-5-6-16(23)9-17(15)12(26)2/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,24,25,27)
InChIKeySFRZUZGQHKMMRR-UHFFFAOYSA-N
XLogP4.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55805198
10-[[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 86958060
N-[1-(2,5-difluorophenyl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 46587971
5,6-dimethyl-2-[[1-(6-nitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55483515
2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55646196
2-[[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24542066
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41071620
2-[[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46589882
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55329711
5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55492743
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 30097896

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 86954496) is 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSC(C)C(=O)N3CCc4ccc(F)cc4C3C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SFRZUZGQHKMMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-11-13(3)30-21-19(11)20(27)24-18(25-21)10-29-14(4)22(28)26-8-7-15-5-6-16(23)9-17(15)12(26)2/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,24,25,27).
What are the key properties of 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 445.59 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86954496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).