methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate

C15H22N2O3S — CID 114915584

IUPACmethyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C1CCCCCC1N
InChIInChI=1S/C15H22N2O3S/c1-9-8-21-13(15(19)20-2)12(9)17-14(18)10-6-4-3-5-7-11(10)16/h8,10-11H,3-7,16H2,1-2H3,(H,17,18)
InChIKeyWJSLFWQIIXCJFC-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.69
Rot. Bonds3

About methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114915584) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114915584
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C1CCCCCC1N
InChIInChI=1S/C15H22N2O3S/c1-9-8-21-13(15(19)20-2)12(9)17-14(18)10-6-4-3-5-7-11(10)16/h8,10-11H,3-7,16H2,1-2H3,(H,17,18)
InChIKeyWJSLFWQIIXCJFC-UHFFFAOYSA-N
XLogP2.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(cyclohexanecarbonylamino)-4-methylthiophene-2-carboxylate
CID 3811641
methyl 4-methyl-3-[(2-methylpyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 114915617
methyl 4-methyl-3-(oxolane-2-carbonylamino)thiophene-2-carboxylate
CID 114916149
methyl 4-methyl-3-(piperidine-3-carbonylamino)thiophene-2-carboxylate
CID 114915597
methyl 4-methyl-3-(thiomorpholine-3-carbonylamino)thiophene-2-carboxylate
CID 114915571
methyl 4-methyl-3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]thiophene-2-carboxylate
CID 114916198
2-amino-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 64816977
methyl 2-[(2-aminocyclohexanecarbonyl)amino]benzoate
CID 64822923
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
2-amino-N-(2-cyano-6-methoxyphenyl)cycloheptane-1-carboxamide
CID 107467741
methyl 4-[(2-aminocyclopentanecarbonyl)amino]benzoate;hydrochloride
CID 119671361
methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 177002256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate (CID 114915584) is methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C1CCCCCC1N.
What is the InChIKey of methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is WJSLFWQIIXCJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-9-8-21-13(15(19)20-2)12(9)17-14(18)10-6-4-3-5-7-11(10)16/h8,10-11H,3-7,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114915584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).