5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one

C17H17N3O3S2 — CID 9334520

IUPAC5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Sc3ccccc3[N+](=O)[O-])n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C17H17N3O3S2/c1-9(2)19-16(21)14-10(3)11(4)24-15(14)18-17(19)25-13-8-6-5-7-12(13)20(22)23/h5-9H,1-4H3
InChIKeyQRAAKWFBFHXUBB-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.72
Rot. Bonds4

About 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 9334520) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID9334520
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Sc3ccccc3[N+](=O)[O-])n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C17H17N3O3S2/c1-9(2)19-16(21)14-10(3)11(4)24-15(14)18-17(19)25-13-8-6-5-7-12(13)20(22)23/h5-9H,1-4H3
InChIKeyQRAAKWFBFHXUBB-UHFFFAOYSA-N
XLogP4.72
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
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-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[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

2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 9334512
2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7428081
3-methyl-2-(2-nitrophenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7492263
2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 51141059
2-(2-chloroprop-2-enylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47096217
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8807484
3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46623436
1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 134021394
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 4849321
5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
CID 56563656
5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 78764738
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 86997410

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one (CID 9334520) is 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(Sc3ccccc3[N+](=O)[O-])n(C(C)C)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QRAAKWFBFHXUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-9(2)19-16(21)14-10(3)11(4)24-15(14)18-17(19)25-13-8-6-5-7-12(13)20(22)23/h5-9H,1-4H3.
What are the key properties of 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 375.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9334520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).