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

C20H20N4O4S2 — CID 55483515

IUPAC5,6-dimethyl-2-[[1-(6-nitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCc4ccc([N+](=O)[O-])cc43)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20N4O4S2/c1-10-11(2)30-19-17(10)18(25)21-16(22-19)9-29-12(3)20(26)23-7-6-13-4-5-14(24(27)28)8-15(13)23/h4-5,8,12H,6-7,9H2,1-3H3,(H,21,22,25)
InChIKeyAZEBPTGKTBWZRG-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.72
Rot. Bonds5

About 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

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 (PubChem CID 55483515) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-dimethyl-2-[[1-(6-nitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55483515
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name5,6-dimethyl-2-[[1-(6-nitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCc4ccc([N+](=O)[O-])cc43)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20N4O4S2/c1-10-11(2)30-19-17(10)18(25)21-16(22-19)9-29-12(3)20(26)23-7-6-13-4-5-14(24(27)28)8-15(13)23/h4-5,8,12H,6-7,9H2,1-3H3,(H,21,22,25)
InChIKeyAZEBPTGKTBWZRG-UHFFFAOYSA-N
XLogP3.72
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 46404327
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
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
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
5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9116225
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-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55492743
N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 60525427
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
2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46699938
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2nc(CSC(C)C(=O)N3CCc4ccc([N+](=O)[O-])cc43)[nH]c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is AZEBPTGKTBWZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-10-11(2)30-19-17(10)18(25)21-16(22-19)9-29-12(3)20(26)23-7-6-13-4-5-14(24(27)28)8-15(13)23/h4-5,8,12H,6-7,9H2,1-3H3,(H,21,22,25).
What are the key properties of 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?
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 has a molecular weight of 444.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55483515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).