2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol

C16H15FN4OS — CID 135758737

IUPAC2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol
SMILESC/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cc(F)ccc1O
InChIInChI=1S/C16H15FN4OS/c1-8-10(3)23-16-14(8)15(18-7-19-16)21-20-9(2)12-6-11(17)4-5-13(12)22/h4-7,22H,1-3H3,(H,18,19,21)/b20-9+
InChIKeyFSRIEMQFONJMHS-AWQFTUOYSA-N
MW330.39 g/mol
LogP3.99
Rot. Bonds3

About 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol

2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol (PubChem CID 135758737) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol
PubChem CID135758737
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol
SMILESC/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cc(F)ccc1O
InChIInChI=1S/C16H15FN4OS/c1-8-10(3)23-16-14(8)15(18-7-19-16)21-20-9(2)12-6-11(17)4-5-13(12)22/h4-7,22H,1-3H3,(H,18,19,21)/b20-9+
InChIKeyFSRIEMQFONJMHS-AWQFTUOYSA-N
XLogP3.99
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3-aminophenyl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 7966290
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 9409226
5,6-dimethyl-N-(pentan-3-ylideneamino)thieno[2,3-d]pyrimidin-4-amine
CID 9409217
5,6-dimethyl-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 7966291
N-(3-fluorophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 769518
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
CID 9409163
1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one
CID 8826670
1-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135532991
(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 719979
N-[4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]acetamide
CID 6272660
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6218153
4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4844536

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol?
The IUPAC name of 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol (CID 135758737) is 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol.
What is the SMILES notation for 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol?
The canonical SMILES for 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol is C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cc(F)ccc1O.
What is the InChIKey of 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol?
The InChIKey is FSRIEMQFONJMHS-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c1-8-10(3)23-16-14(8)15(18-7-19-16)21-20-9(2)12-6-11(17)4-5-13(12)22/h4-7,22H,1-3H3,(H,18,19,21)/b20-9+.
What are the key properties of 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol?
2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol has a molecular weight of 330.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol is sourced from PubChem (CID 135758737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).