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

C18H17ClN4O4S — CID 4808802

IUPACN'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
SMILESCc1sc2nc(CC(=O)NNC(=O)COc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17ClN4O4S/c1-9-10(2)28-18-16(9)17(26)20-13(21-18)7-14(24)22-23-15(25)8-27-12-5-3-11(19)4-6-12/h3-6H,7-8H2,1-2H3,(H,22,24)(H,23,25)(H,20,21,26)
InChIKeyNJDJLERAZIACGQ-UHFFFAOYSA-N
MW420.88 g/mol
LogP2.02
Rot. Bonds5

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

N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide (PubChem CID 4808802) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
PubChem CID4808802
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC NameN'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
SMILESCc1sc2nc(CC(=O)NNC(=O)COc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17ClN4O4S/c1-9-10(2)28-18-16(9)17(26)20-13(21-18)7-14(24)22-23-15(25)8-27-12-5-3-11(19)4-6-12/h3-6H,7-8H2,1-2H3,(H,22,24)(H,23,25)(H,20,21,26)
InChIKeyNJDJLERAZIACGQ-UHFFFAOYSA-N
XLogP2.02
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 52.02
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

5-chloro-N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 4808817
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 8601804
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide
CID 4808815
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-phenylsulfanylpropanehydrazide
CID 4808821
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8601822
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8601820
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177304
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177323
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 55352687

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide?
The IUPAC name of N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide (CID 4808802) is N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide is Cc1sc2nc(CC(=O)NNC(=O)COc3ccc(Cl)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide?
The InChIKey is NJDJLERAZIACGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c1-9-10(2)28-18-16(9)17(26)20-13(21-18)7-14(24)22-23-15(25)8-27-12-5-3-11(19)4-6-12/h3-6H,7-8H2,1-2H3,(H,22,24)(H,23,25)(H,20,21,26).
What are the key properties of N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide?
N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide has a molecular weight of 420.88 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide is sourced from PubChem (CID 4808802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).