N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide

C28H30FN3O3S — CID 69296467

IUPACN-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(F)CO)C(c2nc3sccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H30FN3O3S/c1-18(2)24(31(16-22(29)17-33)27(34)21-11-9-19(3)10-12-21)25-30-26-23(13-14-36-26)28(35)32(25)15-20-7-5-4-6-8-20/h4-14,18,22,24,33H,15-17H2,1-3H3
InChIKeyUAVPFNKAHXSQCA-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.98
Rot. Bonds9

About N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide

N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide (PubChem CID 69296467) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide
PubChem CID69296467
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC NameN-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(F)CO)C(c2nc3sccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H30FN3O3S/c1-18(2)24(31(16-22(29)17-33)27(34)21-11-9-19(3)10-12-21)25-30-26-23(13-14-36-26)28(35)32(25)15-20-7-5-4-6-8-20/h4-14,18,22,24,33H,15-17H2,1-3H3
InChIKeyUAVPFNKAHXSQCA-UHFFFAOYSA-N
XLogP4.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide
CID 10239231
N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide
CID 69460907
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 42639261
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801
N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 22172601
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 21076869
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide
CID 11548661
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
CID 54757526

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide?
The IUPAC name of N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide (CID 69296467) is N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide.
What is the SMILES notation for N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide?
The canonical SMILES for N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide is Cc1ccc(C(=O)N(CC(F)CO)C(c2nc3sccc3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide?
The InChIKey is UAVPFNKAHXSQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-18(2)24(31(16-22(29)17-33)27(34)21-11-9-19(3)10-12-21)25-30-26-23(13-14-36-26)28(35)32(25)15-20-7-5-4-6-8-20/h4-14,18,22,24,33H,15-17H2,1-3H3.
What are the key properties of N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide?
N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide has a molecular weight of 507.63 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide is sourced from PubChem (CID 69296467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).