2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

C17H17N3O4S2 — CID 86997410

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S2/c1-9-10(2)26-15-14(9)16(21)19(3)17(18-15)25-8-11-5-6-13(24-4)12(7-11)20(22)23/h5-7H,8H2,1-4H3
InChIKeyLYBSHXSVHNTZFV-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.82
Rot. Bonds5

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 86997410) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID86997410
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S2/c1-9-10(2)26-15-14(9)16(21)19(3)17(18-15)25-8-11-5-6-13(24-4)12(7-11)20(22)23/h5-7H,8H2,1-4H3
InChIKeyLYBSHXSVHNTZFV-UHFFFAOYSA-N
XLogP3.82
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 895016
3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 937061
10-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55421324
3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46623436
6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43301452
3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37058747
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773808
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 982514
methyl 3-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7885993
N-[(3,4-dimethylphenyl)carbamoyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 31802109
3-butyl-2-[3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 24573460
N-methyl-N-phenyl-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2642310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 86997410) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is COc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LYBSHXSVHNTZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-9-10(2)26-15-14(9)16(21)19(3)17(18-15)25-8-11-5-6-13(24-4)12(7-11)20(22)23/h5-7H,8H2,1-4H3.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 391.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86997410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).