[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C18H25NO4S — CID 7523920

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)NC2CCCCCC2)s1
InChIInChI=1S/C18H25NO4S/c1-13-8-10-16(24-13)15(20)9-11-18(22)23-12-17(21)19-14-6-4-2-3-5-7-14/h8,10,14H,2-7,9,11-12H2,1H3,(H,19,21)
InChIKeyQLQNKFSEDHUEED-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.40
Rot. Bonds7

About [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 7523920) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID7523920
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)NC2CCCCCC2)s1
InChIInChI=1S/C18H25NO4S/c1-13-8-10-16(24-13)15(20)9-11-18(22)23-12-17(21)19-14-6-4-2-3-5-7-14/h8,10,14H,2-7,9,11-12H2,1H3,(H,19,21)
InChIKeyQLQNKFSEDHUEED-UHFFFAOYSA-N
XLogP3.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18108619
[2-(cyclooctylamino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 4271051
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400150
N-(4-methylcyclohexyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18106461
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238075
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561895
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55391647
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561963
2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate
CID 78862381
[2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 30897828

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 7523920) is [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)NC2CCCCCC2)s1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is QLQNKFSEDHUEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-13-8-10-16(24-13)15(20)9-11-18(22)23-12-17(21)19-14-6-4-2-3-5-7-14/h8,10,14H,2-7,9,11-12H2,1H3,(H,19,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 351.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7523920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).