[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate

C17H23NO3S — CID 8943218

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H23NO3S/c1-3-10-18-16(19)12(2)21-17(20)15-11-13-8-6-4-5-7-9-14(13)22-15/h3,11-12H,1,4-10H2,2H3,(H,18,19)/t12-/m1/s1
InChIKeyTUGIQMVCOUAEMJ-GFCCVEGCSA-N
MW321.44 g/mol
LogP3.25
Rot. Bonds5

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate (PubChem CID 8943218) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
PubChem CID8943218
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H23NO3S/c1-3-10-18-16(19)12(2)21-17(20)15-11-13-8-6-4-5-7-9-14(13)22-15/h3,11-12H,1,4-10H2,2H3,(H,18,19)/t12-/m1/s1
InChIKeyTUGIQMVCOUAEMJ-GFCCVEGCSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 41226602
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352043
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 15945194
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7043385
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291785
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623223
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291779
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937896

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate (CID 8943218) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The InChIKey is TUGIQMVCOUAEMJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-3-10-18-16(19)12(2)21-17(20)15-11-13-8-6-4-5-7-9-14(13)22-15/h3,11-12H,1,4-10H2,2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate is sourced from PubChem (CID 8943218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).