ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H23NO3S — CID 167698630

IUPACethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(=O)[C@H]2C[C@@H]2C)sc2c1C[C@@H](N)CC2
InChIInChI=1S/C17H23NO3S/c1-3-21-17(20)16-12-7-10(18)4-5-14(12)22-15(16)8-13(19)11-6-9(11)2/h9-11H,3-8,18H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyYAPACEWBFWZMSW-DCAQKATOSA-N
MW321.44 g/mol
LogP2.51
Rot. Bonds5

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

ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 167698630) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID167698630
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nameethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(=O)[C@H]2C[C@@H]2C)sc2c1C[C@@H](N)CC2
InChIInChI=1S/C17H23NO3S/c1-3-21-17(20)16-12-7-10(18)4-5-14(12)22-15(16)8-13(19)11-6-9(11)2/h9-11H,3-8,18H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyYAPACEWBFWZMSW-DCAQKATOSA-N
XLogP2.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696556
ethyl (5S)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696561
ethyl (5S)-5-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 930585
2-[5-amino-3-(3-methylpyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone
CID 167602548
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70334895
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
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146284326
ethyl (5R)-2-(benzylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1212795
N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167652135

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 167698630) is ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CC(=O)[C@H]2C[C@@H]2C)sc2c1C[C@@H](N)CC2.
What is the InChIKey of ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YAPACEWBFWZMSW-DCAQKATOSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-3-21-17(20)16-12-7-10(18)4-5-14(12)22-15(16)8-13(19)11-6-9(11)2/h9-11H,3-8,18H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 167698630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).