N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

C23H28N2O4S — CID 55631776

IUPACN-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)s1
InChIInChI=1S/C23H28N2O4S/c1-15-8-12-20(30-15)19(27)11-9-18(26)10-13-21(28)24-16-6-5-7-17(14-16)25-22(29)23(2,3)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyHFMBVQONNJSTRV-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.99
Rot. Bonds9

About N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (PubChem CID 55631776) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
PubChem CID55631776
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)s1
InChIInChI=1S/C23H28N2O4S/c1-15-8-12-20(30-15)19(27)11-9-18(26)10-13-21(28)24-16-6-5-7-17(14-16)25-22(29)23(2,3)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyHFMBVQONNJSTRV-UHFFFAOYSA-N
XLogP4.99
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-methylthiophen-2-yl)-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 38206582
N-(3-acetamido-4-methoxyphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 46409125
N-(3-chloro-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 39889391
N-[4-methyl-3-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]phenyl]benzamide
CID 60517612
N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 46600478
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 29484980
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 25276476
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 41181805
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 38627862
4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55769546
N-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 39754436
ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 30270993

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The IUPAC name of N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (CID 55631776) is N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.
What is the SMILES notation for N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The canonical SMILES for N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is Cc1ccc(C(=O)CCC(=O)CCC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)s1.
What is the InChIKey of N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The InChIKey is HFMBVQONNJSTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15-8-12-20(30-15)19(27)11-9-18(26)10-13-21(28)24-16-6-5-7-17(14-16)25-22(29)23(2,3)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide has a molecular weight of 428.55 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropanoylamino)phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is sourced from PubChem (CID 55631776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).