methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C21H30N4O3S — CID 22196391

IUPACmethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)Cc2cnn(C)c2C)sc2c1CCCCCC2
InChIInChI=1S/C21H30N4O3S/c1-14-15(11-22-25(14)3)12-24(2)13-18(26)23-20-19(21(27)28-4)16-9-7-5-6-8-10-17(16)29-20/h11H,5-10,12-13H2,1-4H3,(H,23,26)
InChIKeyHVSHOYAYGYIJPG-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 22196391) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID22196391
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Namemethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)Cc2cnn(C)c2C)sc2c1CCCCCC2
InChIInChI=1S/C21H30N4O3S/c1-14-15(11-22-25(14)3)12-24(2)13-18(26)23-20-19(21(27)28-4)16-9-7-5-6-8-10-17(16)29-20/h11H,5-10,12-13H2,1-4H3,(H,23,26)
InChIKeyHVSHOYAYGYIJPG-UHFFFAOYSA-N
XLogP3.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22196241
dimethyl 5-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22196393
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17277668
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetamide
CID 22196375
ethyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194111
methyl 2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetate
CID 22196471
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494178
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate
CID 22196448
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 22196391) is methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(C)Cc2cnn(C)c2C)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is HVSHOYAYGYIJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-14-15(11-22-25(14)3)12-24(2)13-18(26)23-20-19(21(27)28-4)16-9-7-5-6-8-10-17(16)29-20/h11H,5-10,12-13H2,1-4H3,(H,23,26).
What are the key properties of methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 22196391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).