1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid

C16H23NO3S — CID 43527993

IUPAC1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCN(Cc1ccsc1)C(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H23NO3S/c1-17(11-13-6-9-21-12-13)14(18)10-16(15(19)20)7-4-2-3-5-8-16/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,19,20)
InChIKeyPRMHKOQVFGUJKR-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 43527993) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID43527993
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCN(Cc1ccsc1)C(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H23NO3S/c1-17(11-13-6-9-21-12-13)14(18)10-16(15(19)20)7-4-2-3-5-8-16/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,19,20)
InChIKeyPRMHKOQVFGUJKR-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-hydroxyphenyl)methyl-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60951395
1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43385413
1-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43563437
1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60952628
1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551400
3-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 63137287
1-[methyl(3-thiophen-3-ylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 120539458
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
N-methyl-N-(thiophen-3-ylmethyl)cyclohexanecarboxamide
CID 39966819
1-[2-[methyl(propyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43437249
1-[2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43588299

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 43527993) is 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is CN(Cc1ccsc1)C(=O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is PRMHKOQVFGUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17(11-13-6-9-21-12-13)14(18)10-16(15(19)20)7-4-2-3-5-8-16/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 309.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43527993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).