ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H34N2O3S — CID 6362842

IUPACethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)N(C)C2CCCCC2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H34N2O3S/c1-5-27-22(26)19-17-12-11-14(2)13-18(17)28-21(19)23-20(25)15(3)24(4)16-9-7-6-8-10-16/h14-16H,5-13H2,1-4H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyJAENTPXHDYDHRN-GJZGRUSLSA-N
MW406.59 g/mol
LogP4.64
Rot. Bonds6

About ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6362842) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6362842
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Nameethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)N(C)C2CCCCC2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H34N2O3S/c1-5-27-22(26)19-17-12-11-14(2)13-18(17)28-21(19)23-20(25)15(3)24(4)16-9-7-6-8-10-16/h14-16H,5-13H2,1-4H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyJAENTPXHDYDHRN-GJZGRUSLSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
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
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2367368
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
ethyl (6R)-2-[[(2R)-2-(2-ethoxy-2-oxoethyl)sulfanylpropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 26462107
ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-1-ium-1-yl)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2369492
ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5054506
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6362842) is ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)N(C)C2CCCCC2)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JAENTPXHDYDHRN-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-5-27-22(26)19-17-12-11-14(2)13-18(17)28-21(19)23-20(25)15(3)24(4)16-9-7-6-8-10-16/h14-16H,5-13H2,1-4H3,(H,23,25)/t14-,15-/m0/s1.
What are the key properties of ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 406.59 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6362842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).