4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid

C14H21NO2S — CID 65085265

IUPAC4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid
SMILESCC1CCCC(NCc2cccs2)(C(=O)O)CC1
InChIInChI=1S/C14H21NO2S/c1-11-4-2-7-14(8-6-11,13(16)17)15-10-12-5-3-9-18-12/h3,5,9,11,15H,2,4,6-8,10H2,1H3,(H,16,17)
InChIKeySFUKZSUDTKUOHC-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.26
Rot. Bonds4

About 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid

4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid (PubChem CID 65085265) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid
PubChem CID65085265
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid
SMILESCC1CCCC(NCc2cccs2)(C(=O)O)CC1
InChIInChI=1S/C14H21NO2S/c1-11-4-2-7-14(8-6-11,13(16)17)15-10-12-5-3-9-18-12/h3,5,9,11,15H,2,4,6-8,10H2,1H3,(H,16,17)
InChIKeySFUKZSUDTKUOHC-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxamide
CID 65085259
1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 61002074
4-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891183
methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54894920
3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 64752302
8-(thiophen-2-ylmethylamino)spiro[4.5]decane-8-carboxylic acid
CID 114818394
4-(thiophen-2-ylmethylamino)thiane-4-carboxylic acid
CID 61319221
4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43172601
3-methyl-1-(thiophen-2-ylmethylamino)cyclobutane-1-carboxamide
CID 103563331
1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxamide
CID 54891229
4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 65394284
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid
CID 63166251

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid (CID 65085265) is 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid is CC1CCCC(NCc2cccs2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid?
The InChIKey is SFUKZSUDTKUOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-4-2-7-14(8-6-11,13(16)17)15-10-12-5-3-9-18-12/h3,5,9,11,15H,2,4,6-8,10H2,1H3,(H,16,17).
What are the key properties of 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid?
4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid has a molecular weight of 267.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 65085265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).