N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide

C28H28N4O4S — CID 67327363

IUPACN-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
SMILESCOc1cc(Nc2ncnc3c(C=Cc4cc(C(=O)NC5CC5)ccc4C)csc23)cc(OC)c1OC
InChIInChI=1S/C28H28N4O4S/c1-16-5-6-18(28(33)32-20-9-10-20)11-17(16)7-8-19-14-37-26-24(19)29-15-30-27(26)31-21-12-22(34-2)25(36-4)23(13-21)35-3/h5-8,11-15,20H,9-10H2,1-4H3,(H,32,33)(H,29,30,31)
InChIKeySKJILWFOPGAPTL-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.83
Rot. Bonds9

About N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide

N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide (PubChem CID 67327363) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
PubChem CID67327363
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
SMILESCOc1cc(Nc2ncnc3c(C=Cc4cc(C(=O)NC5CC5)ccc4C)csc23)cc(OC)c1OC
InChIInChI=1S/C28H28N4O4S/c1-16-5-6-18(28(33)32-20-9-10-20)11-17(16)7-8-19-14-37-26-24(19)29-15-30-27(26)31-21-12-22(34-2)25(36-4)23(13-21)35-3/h5-8,11-15,20H,9-10H2,1-4H3,(H,32,33)(H,29,30,31)
InChIKeySKJILWFOPGAPTL-UHFFFAOYSA-N
XLogP5.83
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
CID 53358181
N-cyclopropyl-6-(3,4,5-trimethoxyanilino)pyrimidine-4-carboxamide
CID 109339389
N-cyclobutyl-4-methoxy-3-methylbenzamide
CID 121342416
N-cyclohexyl-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109250436
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
N-(4-aminocyclohexyl)-3-methoxy-4-methylbenzamide;hydrochloride
CID 119474495
3-methoxy-4-methyl-N-(4-oxocyclohexyl)benzamide
CID 43652834
N-cyclopropyl-6-methyl-2-(3,4,5-trimethoxyanilino)pyrimidine-4-carboxamide
CID 109320007
N-cyclohexyl-2,3-bis(3,4,5-trimethoxyphenyl)quinoxaline-6-carboxamide
CID 46368946
N-cyclopropyl-3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 35558311
3-methoxy-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9084365
N-cyclopropyl-2-[2-(3-methoxy-4-methylbenzoyl)hydrazinyl]-2-oxoacetamide
CID 8532471

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide (CID 67327363) is N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide is COc1cc(Nc2ncnc3c(C=Cc4cc(C(=O)NC5CC5)ccc4C)csc23)cc(OC)c1OC.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide?
The InChIKey is SKJILWFOPGAPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-16-5-6-18(28(33)32-20-9-10-20)11-17(16)7-8-19-14-37-26-24(19)29-15-30-27(26)31-21-12-22(34-2)25(36-4)23(13-21)35-3/h5-8,11-15,20H,9-10H2,1-4H3,(H,32,33)(H,29,30,31).
What are the key properties of N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide?
N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide has a molecular weight of 516.62 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide is sourced from PubChem (CID 67327363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).