ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H30N4O3S — CID 22194220

IUPACethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)Cc2cnn(CC)c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H30N4O3S/c1-5-25-12-15(10-22-25)11-24(4)13-18(26)23-20-19(21(27)28-6-2)16-8-7-14(3)9-17(16)29-20/h10,12,14H,5-9,11,13H2,1-4H3,(H,23,26)
InChIKeyBFUOEXVGQYEQAH-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.34
Rot. Bonds8

About ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22194220) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22194220
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Nameethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)Cc2cnn(CC)c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H30N4O3S/c1-5-25-12-15(10-22-25)11-24(4)13-18(26)23-20-19(21(27)28-6-2)16-8-7-14(3)9-17(16)29-20/h10,12,14H,5-9,11,13H2,1-4H3,(H,23,26)
InChIKeyBFUOEXVGQYEQAH-UHFFFAOYSA-N
XLogP3.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17277668
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
ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8692599
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-2-[[2-(dipropylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1047290
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8692637
ethyl (6R)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988018
ethyl (6S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988019
ethyl 2-[[2-[butyl(ethyl)amino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792070
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43025810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22194220) is ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(C)Cc2cnn(CC)c2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BFUOEXVGQYEQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-5-25-12-15(10-22-25)11-24(4)13-18(26)23-20-19(21(27)28-6-2)16-8-7-14(3)9-17(16)29-20/h10,12,14H,5-9,11,13H2,1-4H3,(H,23,26).
What are the key properties of ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).