[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C16H21NO4S — CID 2615881

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21NO4S/c18-15(17-9-12-5-3-7-20-12)10-21-16(19)14-8-11-4-1-2-6-13(11)22-14/h8,12H,1-7,9-10H2,(H,17,18)/t12-/m0/s1
InChIKeyBTBOULTVBNKGCW-LBPRGKRZSA-N
MW323.41 g/mol
LogP2.08
Rot. Bonds5

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2615881) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2615881
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21NO4S/c18-15(17-9-12-5-3-7-20-12)10-21-16(19)14-8-11-4-1-2-6-13(11)22-14/h8,12H,1-7,9-10H2,(H,17,18)/t12-/m0/s1
InChIKeyBTBOULTVBNKGCW-LBPRGKRZSA-N
XLogP2.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623857
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683725
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7532708
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352088
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291762
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351987
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] pyridine-4-carboxylate
CID 7783951
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2380061

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2615881) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCC2)NC[C@@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is BTBOULTVBNKGCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-15(17-9-12-5-3-7-20-12)10-21-16(19)14-8-11-4-1-2-6-13(11)22-14/h8,12H,1-7,9-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2615881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).