ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H30N2O4S — CID 2477588

IUPACethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](NC[C@H]2CCCO2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H30N2O4S/c1-2-29-24(28)20-18-12-6-7-13-19(18)31-23(20)26-22(27)21(16-9-4-3-5-10-16)25-15-17-11-8-14-30-17/h3-5,9-10,17,21,25H,2,6-8,11-15H2,1H3,(H,26,27)/t17-,21-/m1/s1
InChIKeyQWPWUTWXYVHECA-DYESRHJHSA-N
MW442.58 g/mol
LogP4.25
Rot. Bonds8

About ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2477588) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2477588
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Nameethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](NC[C@H]2CCCO2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H30N2O4S/c1-2-29-24(28)20-18-12-6-7-13-19(18)31-23(20)26-22(27)21(16-9-4-3-5-10-16)25-15-17-11-8-14-30-17/h3-5,9-10,17,21,25H,2,6-8,11-15H2,1H3,(H,26,27)/t17-,21-/m1/s1
InChIKeyQWPWUTWXYVHECA-DYESRHJHSA-N
XLogP4.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2477592
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-[[2-[methyl(methylsulfonyl)amino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 133200400
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2477588) is ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](NC[C@H]2CCCO2)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QWPWUTWXYVHECA-DYESRHJHSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-2-29-24(28)20-18-12-6-7-13-19(18)31-23(20)26-22(27)21(16-9-4-3-5-10-16)25-15-17-11-8-14-30-17/h3-5,9-10,17,21,25H,2,6-8,11-15H2,1H3,(H,26,27)/t17-,21-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 442.58 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[[(2R)-oxolan-2-yl]methylamino]-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2477588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).