methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H26N2O3S — CID 2655336

IUPACmethyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCCCCCC2)sc(C)c1C
InChIInChI=1S/C17H26N2O3S/c1-12-13(2)23-16(15(12)17(21)22-3)18-14(20)11-19-9-7-5-4-6-8-10-19/h4-11H2,1-3H3,(H,18,20)
InChIKeyOIGRJIDOIKQAQG-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.36
Rot. Bonds4

About methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2655336) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2655336
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Namemethyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCCCCCC2)sc(C)c1C
InChIInChI=1S/C17H26N2O3S/c1-12-13(2)23-16(15(12)17(21)22-3)18-14(20)11-19-9-7-5-4-6-8-10-19/h4-11H2,1-3H3,(H,18,20)
InChIKeyOIGRJIDOIKQAQG-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6465207
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55552889
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60510846
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
CID 45042437
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
methyl 2-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55625981
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
CID 17481838
ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 51933764

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2655336) is methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCCCCCC2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OIGRJIDOIKQAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-13(2)23-16(15(12)17(21)22-3)18-14(20)11-19-9-7-5-4-6-8-10-19/h4-11H2,1-3H3,(H,18,20).
What are the key properties of methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2655336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).