N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

C22H27NO5S — CID 55950666

IUPACN-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCOCCOc1cc(C)ccc1NC(=O)CCC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C22H27NO5S/c1-15-4-8-18(20(14-15)28-13-12-27-3)23-22(26)11-7-17(24)6-9-19(25)21-10-5-16(2)29-21/h4-5,8,10,14H,6-7,9,11-13H2,1-3H3,(H,23,26)
InChIKeyCPSWRXWRDAOLMT-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.34
Rot. Bonds12

About N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (PubChem CID 55950666) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
PubChem CID55950666
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCOCCOc1cc(C)ccc1NC(=O)CCC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C22H27NO5S/c1-15-4-8-18(20(14-15)28-13-12-27-3)23-22(26)11-7-17(24)6-9-19(25)21-10-5-16(2)29-21/h4-5,8,10,14H,6-7,9,11-13H2,1-3H3,(H,23,26)
InChIKeyCPSWRXWRDAOLMT-UHFFFAOYSA-N
XLogP4.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(5-methylthiophen-2-yl)-4-oxo-N-(2-propoxyphenyl)butanamide
CID 30235975
N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 46600478
2-amino-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119291233
N-(3-acetamido-4-methoxyphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 46409125
N-[2-[2-(2-methoxyethoxy)-4-methylanilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 55950792
N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
4-(5-methylthiophen-2-yl)-4-oxo-N-(2-phenoxyphenyl)butanamide
CID 33251204
N-(3-chloro-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 39889391
2-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]propanamide
CID 107904095
N-(5-methyl-2-pyridinyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18106816
N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-methylbut-2-enamide
CID 113225723
N-[2-(2-methoxyethoxy)-4-methylphenyl]thiophene-2-carboxamide
CID 47311026

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (CID 55950666) is N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is COCCOc1cc(C)ccc1NC(=O)CCC(=O)CCC(=O)c1ccc(C)s1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The InChIKey is CPSWRXWRDAOLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-15-4-8-18(20(14-15)28-13-12-27-3)23-22(26)11-7-17(24)6-9-19(25)21-10-5-16(2)29-21/h4-5,8,10,14H,6-7,9,11-13H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide has a molecular weight of 417.53 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-4-methylphenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is sourced from PubChem (CID 55950666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).