N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide

C21H20N4O4S — CID 4808815

IUPACN'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide
SMILESCc1ccc2c(CC(=O)NNC(=O)Cc3nc4sc(C)c(C)c4c(=O)[nH]3)coc2c1
InChIInChI=1S/C21H20N4O4S/c1-10-4-5-14-13(9-29-15(14)6-10)7-17(26)24-25-18(27)8-16-22-20(28)19-11(2)12(3)30-21(19)23-16/h4-6,9H,7-8H2,1-3H3,(H,24,26)(H,25,27)(H,22,23,28)
InChIKeyWJSDXLKHTYBPQD-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.59
Rot. Bonds4

About N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide

N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide (PubChem CID 4808815) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide
PubChem CID4808815
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide
SMILESCc1ccc2c(CC(=O)NNC(=O)Cc3nc4sc(C)c(C)c4c(=O)[nH]3)coc2c1
InChIInChI=1S/C21H20N4O4S/c1-10-4-5-14-13(9-29-15(14)6-10)7-17(26)24-25-18(27)8-16-22-20(28)19-11(2)12(3)30-21(19)23-16/h4-6,9H,7-8H2,1-3H3,(H,24,26)(H,25,27)(H,22,23,28)
InChIKeyWJSDXLKHTYBPQD-UHFFFAOYSA-N
XLogP2.59
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.59
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

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872227
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8601820
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 8601804
(7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 4780985
N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
CID 4808802
5-chloro-N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 4808817
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
5,6-dimethyl-2-[[(5-methylthiophen-2-yl)methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 62054161
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7250145
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430

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-(6-methyl-1-benzofuran-3-yl)acetohydrazide?
The IUPAC name of 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) is N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide?
The canonical SMILES for N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide is Cc1ccc2c(CC(=O)NNC(=O)Cc3nc4sc(C)c(C)c4c(=O)[nH]3)coc2c1.
What is the InChIKey of N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide?
The InChIKey is WJSDXLKHTYBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-10-4-5-14-13(9-29-15(14)6-10)7-17(26)24-25-18(27)8-16-22-20(28)19-11(2)12(3)30-21(19)23-16/h4-6,9H,7-8H2,1-3H3,(H,24,26)(H,25,27)(H,22,23,28).
What are the key properties of N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide?
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide has a molecular weight of 424.48 g/mol, XLogP of 2.59, 4 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)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide is sourced from PubChem (CID 4808815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).