N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide

C25H20N4O3S2 — CID 35825658

IUPACN'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)NNC(=O)c3oc4ccccc4c3C)c2c1C
InChIInChI=1S/C25H20N4O3S2/c1-13-15(3)33-24-20(13)25(27-12-26-24)34-19-11-7-5-9-17(19)22(30)28-29-23(31)21-14(2)16-8-4-6-10-18(16)32-21/h4-12H,1-3H3,(H,28,30)(H,29,31)
InChIKeyGFPIFKCDHHONND-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.59
Rot. Bonds4

About N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide

N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide (PubChem CID 35825658) has the molecular formula C25H20N4O3S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
PubChem CID35825658
Molecular FormulaC25H20N4O3S2
Molecular Weight488.59 g/mol
Exact Mass488.10
IUPAC NameN'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)NNC(=O)c3oc4ccccc4c3C)c2c1C
InChIInChI=1S/C25H20N4O3S2/c1-13-15(3)33-24-20(13)25(27-12-26-24)34-19-11-7-5-9-17(19)22(30)28-29-23(31)21-14(2)16-8-4-6-10-18(16)32-21/h4-12H,1-3H3,(H,28,30)(H,29,31)
InChIKeyGFPIFKCDHHONND-UHFFFAOYSA-N
XLogP5.59
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 17436509
[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-morpholin-4-ylmethanone
CID 8851589
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 34665391
N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4261085
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4844404
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966248
N'-(3-methyl-1-benzofuran-2-carbonyl)-2-phenylsulfanylpyridine-3-carbohydrazide
CID 24628583
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42969414
N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
CID 8944380
3-methyl-N'-(2-nitrobenzoyl)-1-benzofuran-2-carbohydrazide
CID 26813929
N'-(2,3-dimethoxybenzoyl)-3-methyl-1-benzofuran-2-carbohydrazide
CID 27685449
N'-(3-methyl-1-benzofuran-2-carbonyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbohydrazide
CID 46652781

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide (CID 35825658) is N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide is Cc1sc2ncnc(Sc3ccccc3C(=O)NNC(=O)c3oc4ccccc4c3C)c2c1C.
What is the InChIKey of N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The InChIKey is GFPIFKCDHHONND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S2/c1-13-15(3)33-24-20(13)25(27-12-26-24)34-19-11-7-5-9-17(19)22(30)28-29-23(31)21-14(2)16-8-4-6-10-18(16)32-21/h4-12H,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide?
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide has a molecular weight of 488.59 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 35825658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).