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

C21H24N2O5S — CID 7636648

IUPACethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H24N2O5S/c1-3-26-21(25)19-14-6-4-12(2)8-17(14)29-20(19)23-18(24)10-22-13-5-7-15-16(9-13)28-11-27-15/h5,7,9,12,22H,3-4,6,8,10-11H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyGMRDTNBWZJDKCC-LBPRGKRZSA-N
MW416.50 g/mol
LogP3.83
Rot. Bonds6

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

ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7636648) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7636648
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nameethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H24N2O5S/c1-3-26-21(25)19-14-6-4-12(2)8-17(14)29-20(19)23-18(24)10-22-13-5-7-15-16(9-13)28-11-27-15/h5,7,9,12,22H,3-4,6,8,10-11H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyGMRDTNBWZJDKCC-LBPRGKRZSA-N
XLogP3.83
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(4-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792213
ethyl 2-[[2-(4-ethoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 44636037
ethyl (6R)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538564
ethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538565
ethyl 6-methyl-2-[[2-(4-pentoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 44636040
ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636617
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636636
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)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30729493

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7636648) is ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GMRDTNBWZJDKCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-26-21(25)19-14-6-4-12(2)8-17(14)29-20(19)23-18(24)10-22-13-5-7-15-16(9-13)28-11-27-15/h5,7,9,12,22H,3-4,6,8,10-11H2,1-2H3,(H,23,24)/t12-/m0/s1.
What are the key properties of ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7636648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).