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

C19H20N4O5S — CID 4808796

IUPACN'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide
SMILESCOc1cccc(C(=O)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)c1OC
InChIInChI=1S/C19H20N4O5S/c1-9-10(2)29-19-15(9)18(26)20-13(21-19)8-14(24)22-23-17(25)11-6-5-7-12(27-3)16(11)28-4/h5-7H,8H2,1-4H3,(H,22,24)(H,23,25)(H,20,21,26)
InChIKeyZIYRQOGEOZGOLL-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.62
Rot. Bonds5

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

N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide (PubChem CID 4808796) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide
PubChem CID4808796
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC NameN'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide
SMILESCOc1cccc(C(=O)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)c1OC
InChIInChI=1S/C19H20N4O5S/c1-9-10(2)29-19-15(9)18(26)20-13(21-19)8-14(24)22-23-17(25)11-6-5-7-12(27-3)16(11)28-4/h5-7H,8H2,1-4H3,(H,22,24)(H,23,25)(H,20,21,26)
InChIKeyZIYRQOGEOZGOLL-UHFFFAOYSA-N
XLogP1.62
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 4808817
N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
CID 4808802
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177323
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 8601804
2,3-dimethoxy-N'-(2-phenylacetyl)benzohydrazide
CID 912695
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8601822
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177304
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
N-(2-acetylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7247183
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N'-[2-(2-ethoxyphenoxy)acetyl]propanehydrazide
CID 24536006

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide?
The IUPAC name of N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide (CID 4808796) is N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide.
What is the SMILES notation for N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide?
The canonical SMILES for N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide is COc1cccc(C(=O)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)c1OC.
What is the InChIKey of N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide?
The InChIKey is ZIYRQOGEOZGOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-9-10(2)29-19-15(9)18(26)20-13(21-19)8-14(24)22-23-17(25)11-6-5-7-12(27-3)16(11)28-4/h5-7H,8H2,1-4H3,(H,22,24)(H,23,25)(H,20,21,26).
What are the key properties of N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide?
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide has a molecular weight of 416.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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)acetyl]-2,3-dimethoxybenzohydrazide is sourced from PubChem (CID 4808796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).