6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H23N3O5S2 — CID 43031119

IUPAC6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(C)Cc1c(C)sc2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c(=O)c12
InChIInChI=1S/C21H23N3O5S2/c1-4-11(2)5-16-12(3)31-20-17(16)19(25)22-21(23-20)30-9-14-7-15(24(26)27)6-13-8-28-10-29-18(13)14/h6-7,11H,4-5,8-10H2,1-3H3,(H,22,23,25)
InChIKeyONYXHVVPKLNRAV-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.95
Rot. Bonds7

About 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43031119) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43031119
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(C)Cc1c(C)sc2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c(=O)c12
InChIInChI=1S/C21H23N3O5S2/c1-4-11(2)5-16-12(3)31-20-17(16)19(25)22-21(23-20)30-9-14-7-15(24(26)27)6-13-8-28-10-29-18(13)14/h6-7,11H,4-5,8-10H2,1-3H3,(H,22,23,25)
InChIKeyONYXHVVPKLNRAV-UHFFFAOYSA-N
XLogP4.95
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 2522706
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508199
6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508200
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 97025417
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530578
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530579
6-methyl-5-[(2S)-2-methylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40882097
N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 43031104
N,N-dimethyl-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782872
6-methyl-5-[(2R)-2-methylbutyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40794910
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 43031119) is 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCC(C)Cc1c(C)sc2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c(=O)c12.
What is the InChIKey of 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ONYXHVVPKLNRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-4-11(2)5-16-12(3)31-20-17(16)19(25)22-21(23-20)30-9-14-7-15(24(26)27)6-13-8-28-10-29-18(13)14/h6-7,11H,4-5,8-10H2,1-3H3,(H,22,23,25).
What are the key properties of 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 461.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2-methylbutyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43031119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).