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

C15H19FN2O3S — CID 156696556

IUPACethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2F)sc2c1C[C@@H](N)CC2
InChIInChI=1S/C15H19FN2O3S/c1-2-21-15(20)12-9-5-7(17)3-4-11(9)22-14(12)18-13(19)8-6-10(8)16/h7-8,10H,2-6,17H2,1H3,(H,18,19)/t7-,8-,10-/m0/s1
InChIKeyYSFYRINMQPTZNM-NRPADANISA-N
MW326.39 g/mol
LogP2.04
Rot. Bonds4

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

ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 156696556) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID156696556
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Nameethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2F)sc2c1C[C@@H](N)CC2
InChIInChI=1S/C15H19FN2O3S/c1-2-21-15(20)12-9-5-7(17)3-4-11(9)22-14(12)18-13(19)8-6-10(8)16/h7-8,10H,2-6,17H2,1H3,(H,18,19)/t7-,8-,10-/m0/s1
InChIKeyYSFYRINMQPTZNM-NRPADANISA-N
XLogP2.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-amino-N-(cyclopropylmethyl)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696465
methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146284326
ethyl (5S)-5-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 930585
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)-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696320
ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167698630
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024
N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003717
6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748089
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 156696556) is ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2F)sc2c1C[C@@H](N)CC2.
What is the InChIKey of ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YSFYRINMQPTZNM-NRPADANISA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-2-21-15(20)12-9-5-7(17)3-4-11(9)22-14(12)18-13(19)8-6-10(8)16/h7-8,10H,2-6,17H2,1H3,(H,18,19)/t7-,8-,10-/m0/s1.
What are the key properties of ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 156696556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).