[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C21H26N2O5S — CID 7554288

IUPAC[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)c2cccn2C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H26N2O5S/c1-12(2)28-21(26)18-14-8-7-13(3)10-16(14)29-19(18)22-17(24)11-27-20(25)15-6-5-9-23(15)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyNMAYNXROTBBHLO-CYBMUJFWSA-N
MW418.52 g/mol
LogP3.57
Rot. Bonds6

About [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7554288) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7554288
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)c2cccn2C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H26N2O5S/c1-12(2)28-21(26)18-14-8-7-13(3)10-16(14)29-19(18)22-17(24)11-27-20(25)15-6-5-9-23(15)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyNMAYNXROTBBHLO-CYBMUJFWSA-N
XLogP3.57
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46480829
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5145597
propan-2-yl 2-[[2-[4-(acetamidomethyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46818963
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985602
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284495
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3647375
propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98364042
propan-2-yl 2-(3-cyclopentylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4676430

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7554288) is [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CC(C)OC(=O)c1c(NC(=O)COC(=O)c2cccn2C)sc2c1CC[C@@H](C)C2.
What is the InChIKey of [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is NMAYNXROTBBHLO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-12(2)28-21(26)18-14-8-7-13(3)10-16(14)29-19(18)22-17(24)11-27-20(25)15-6-5-9-23(15)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7554288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).