(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol

C12H13N3O3S2 — CID 103942474

IUPAC(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
SMILESCc1cc(C)nc(Sc2sc([C@@H](C)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H13N3O3S2/c1-6-4-7(2)14-12(13-6)20-11-9(15(17)18)5-10(19-11)8(3)16/h4-5,8,16H,1-3H3/t8-/m1/s1
InChIKeyCMYPPWDTWDHAEW-MRVPVSSYSA-N
MW311.39 g/mol
LogP3.27
Rot. Bonds4

About (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942474) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
PubChem CID103942474
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
SMILESCc1cc(C)nc(Sc2sc([C@@H](C)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H13N3O3S2/c1-6-4-7(2)14-12(13-6)20-11-9(15(17)18)5-10(19-11)8(3)16/h4-5,8,16H,1-3H3/t8-/m1/s1
InChIKeyCMYPPWDTWDHAEW-MRVPVSSYSA-N
XLogP3.27
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.27
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 (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol 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

1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 112623530
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
(1S)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942554
(1R)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942555
(1S)-1-[4-nitro-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]ethanol
CID 103942508
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 114001149
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427
(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107762251
(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
(1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 103942558
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 112623515

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol (CID 103942474) is (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol is Cc1cc(C)nc(Sc2sc([C@@H](C)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The InChIKey is CMYPPWDTWDHAEW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-6-4-7(2)14-12(13-6)20-11-9(15(17)18)5-10(19-11)8(3)16/h4-5,8,16H,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol has a molecular weight of 311.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).