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

C20H22N4O3S2 — CID 46653030

IUPACN'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)NNC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H22N4O3S2/c1-10-7-5-6-8-14(10)18(26)24-23-17(25)13(4)28-9-15-21-19(27)16-11(2)12(3)29-20(16)22-15/h5-8,13H,9H2,1-4H3,(H,23,25)(H,24,26)(H,21,22,27)
InChIKeyNNPMSEDMHDNARF-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.99
Rot. Bonds5

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

N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide (PubChem CID 46653030) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide
PubChem CID46653030
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)NNC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H22N4O3S2/c1-10-7-5-6-8-14(10)18(26)24-23-17(25)13(4)28-9-15-21-19(27)16-11(2)12(3)29-20(16)22-15/h5-8,13H,9H2,1-4H3,(H,23,25)(H,24,26)(H,21,22,27)
InChIKeyNNPMSEDMHDNARF-UHFFFAOYSA-N
XLogP2.99
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxybenzohydrazide
CID 18109114
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 46543349
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
3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide
CID 55660554
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 42925104
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide
CID 24536006
4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide
CID 46655890
N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
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
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide?
The IUPAC name of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide (CID 46653030) is N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide?
The canonical SMILES for N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide is Cc1ccccc1C(=O)NNC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide?
The InChIKey is NNPMSEDMHDNARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-10-7-5-6-8-14(10)18(26)24-23-17(25)13(4)28-9-15-21-19(27)16-11(2)12(3)29-20(16)22-15/h5-8,13H,9H2,1-4H3,(H,23,25)(H,24,26)(H,21,22,27).
What are the key properties of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide?
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide has a molecular weight of 430.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide is sourced from PubChem (CID 46653030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).