N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide

C20H21FN4O4S — CID 43042492

IUPACN'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide
SMILESCc1sc2ncn(CCC(=O)NNC(=O)C(C)Oc3ccccc3F)c(=O)c2c1C
InChIInChI=1S/C20H21FN4O4S/c1-11-13(3)30-19-17(11)20(28)25(10-22-19)9-8-16(26)23-24-18(27)12(2)29-15-7-5-4-6-14(15)21/h4-7,10,12H,8-9H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyZSIUUEHADIILFA-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.22
Rot. Bonds6

About N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide

N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide (PubChem CID 43042492) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide.

Molecular Properties

Compound NameN'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide
PubChem CID43042492
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC NameN'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide
SMILESCc1sc2ncn(CCC(=O)NNC(=O)C(C)Oc3ccccc3F)c(=O)c2c1C
InChIInChI=1S/C20H21FN4O4S/c1-11-13(3)30-19-17(11)20(28)25(10-22-19)9-8-16(26)23-24-18(27)12(2)29-15-7-5-4-6-14(15)21/h4-7,10,12H,8-9H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyZSIUUEHADIILFA-UHFFFAOYSA-N
XLogP2.22
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 86884808
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]cyclopropanecarbohydrazide
CID 36706486
N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30292543
N-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8576831
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
CID 46536850
propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
CID 55512341
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
2-(2-fluorophenoxy)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 51156370
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 16616378
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 86892804

Frequently Asked Questions

What is the IUPAC name of N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide?
The IUPAC name of N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide (CID 43042492) is N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide.
What is the SMILES notation for N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide?
The canonical SMILES for N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide is Cc1sc2ncn(CCC(=O)NNC(=O)C(C)Oc3ccccc3F)c(=O)c2c1C.
What is the InChIKey of N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide?
The InChIKey is ZSIUUEHADIILFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-11-13(3)30-19-17(11)20(28)25(10-22-19)9-8-16(26)23-24-18(27)12(2)29-15-7-5-4-6-14(15)21/h4-7,10,12H,8-9H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide?
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide has a molecular weight of 432.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide is sourced from PubChem (CID 43042492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).