2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide

C22H26N4O5S2 — CID 24536006

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C22H26N4O5S2/c1-5-30-15-8-6-7-9-16(15)31-10-18(27)25-26-20(28)14(4)32-11-17-23-21(29)19-12(2)13(3)33-22(19)24-17/h6-9,14H,5,10-11H2,1-4H3,(H,25,27)(H,26,28)(H,23,24,29)
InChIKeyOKDARRPHZPSLCR-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.85
Rot. Bonds9

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide (PubChem CID 24536006) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide
PubChem CID24536006
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C22H26N4O5S2/c1-5-30-15-8-6-7-9-16(15)31-10-18(27)25-26-20(28)14(4)32-11-17-23-21(29)19-12(2)13(3)33-22(19)24-17/h6-9,14H,5,10-11H2,1-4H3,(H,25,27)(H,26,28)(H,23,24,29)
InChIKeyOKDARRPHZPSLCR-UHFFFAOYSA-N
XLogP2.85
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide
CID 46653030
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-hydroxybenzohydrazide
CID 18109114
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24542076
N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55784152
methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 112767211
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 46543349

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide (CID 24536006) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide is CCOc1ccccc1OCC(=O)NNC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide?
The InChIKey is OKDARRPHZPSLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-5-30-15-8-6-7-9-16(15)31-10-18(27)25-26-20(28)14(4)32-11-17-23-21(29)19-12(2)13(3)33-22(19)24-17/h6-9,14H,5,10-11H2,1-4H3,(H,25,27)(H,26,28)(H,23,24,29).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide has a molecular weight of 490.61 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide is sourced from PubChem (CID 24536006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).