2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H27N5O3S2 — CID 41105074

IUPAC2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C24H27N5O3S2/c1-15-19(16(2)29(27-15)18-9-10-34(31,32)14-18)11-28(3)12-21-25-23(30)22-20(13-33-24(22)26-21)17-7-5-4-6-8-17/h4-8,13,18H,9-12,14H2,1-3H3,(H,25,26,30)/t18-/m1/s1
InChIKeyPFJHJWUSHLOSRQ-GOSISDBHSA-N
MW497.65 g/mol
LogP3.46
Rot. Bonds6

About 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 41105074) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID41105074
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC Name2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C24H27N5O3S2/c1-15-19(16(2)29(27-15)18-9-10-34(31,32)14-18)11-28(3)12-21-25-23(30)22-20(13-33-24(22)26-21)17-7-5-4-6-8-17/h4-8,13,18H,9-12,14H2,1-3H3,(H,25,26,30)/t18-/m1/s1
InChIKeyPFJHJWUSHLOSRQ-GOSISDBHSA-N
XLogP3.46
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167768117
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784930
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 31489726
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207
2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31429885
3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione
CID 9319701
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839987

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 41105074) is 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PFJHJWUSHLOSRQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-15-19(16(2)29(27-15)18-9-10-34(31,32)14-18)11-28(3)12-21-25-23(30)22-20(13-33-24(22)26-21)17-7-5-4-6-8-17/h4-8,13,18H,9-12,14H2,1-3H3,(H,25,26,30)/t18-/m1/s1.
What are the key properties of 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 497.65 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41105074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).