(2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide

C15H11FN4O3S2 — CID 7889386

IUPAC(2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
SMILESC[C@H](Sc1ncnc2sccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN4O3S2/c1-8(25-15-10-4-5-24-14(10)17-7-18-15)13(21)19-9-2-3-11(16)12(6-9)20(22)23/h2-8H,1H3,(H,19,21)/t8-/m0/s1
InChIKeyZMJRUOZTWWSWDG-QMMMGPOBSA-N
MW378.41 g/mol
LogP3.86
Rot. Bonds5

About (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide

(2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide (PubChem CID 7889386) has the molecular formula C15H11FN4O3S2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
PubChem CID7889386
Molecular FormulaC15H11FN4O3S2
Molecular Weight378.41 g/mol
Exact Mass378.03
IUPAC Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
SMILESC[C@H](Sc1ncnc2sccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN4O3S2/c1-8(25-15-10-4-5-24-14(10)17-7-18-15)13(21)19-9-2-3-11(16)12(6-9)20(22)23/h2-8H,1H3,(H,19,21)/t8-/m0/s1
InChIKeyZMJRUOZTWWSWDG-QMMMGPOBSA-N
XLogP3.86
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.86
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'}

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889298
2-(3,4-difluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55387447
(2S)-N-propan-2-yl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 40764470
(2R)-2-cyclopentylsulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 8763649
(2R)-1-(3,4-difluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 7889332
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
(2R)-N-cyclopropyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889375
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7456444
(2R)-2-(2-chlorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7950434
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 43026503
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 41071894
(2S)-N-(2-cyanophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889368

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide?
The IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide (CID 7889386) is (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide is C[C@H](Sc1ncnc2sccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide?
The InChIKey is ZMJRUOZTWWSWDG-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H11FN4O3S2/c1-8(25-15-10-4-5-24-14(10)17-7-18-15)13(21)19-9-2-3-11(16)12(6-9)20(22)23/h2-8H,1H3,(H,19,21)/t8-/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide?
(2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide has a molecular weight of 378.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide is sourced from PubChem (CID 7889386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).