N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide

C14H18N2O4S — CID 167939284

IUPACN-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESN[C@@H]1COCC[C@@H]1NC(=O)c1cccc2c1CCS2(=O)=O
InChIInChI=1S/C14H18N2O4S/c15-11-8-20-6-4-12(11)16-14(17)10-2-1-3-13-9(10)5-7-21(13,18)19/h1-3,11-12H,4-8,15H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyLFUIXADBQFUDES-NEPJUHHUSA-N
MW310.38 g/mol
LogP-0.14
Rot. Bonds2

About N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide

N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide (PubChem CID 167939284) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
PubChem CID167939284
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESN[C@@H]1COCC[C@@H]1NC(=O)c1cccc2c1CCS2(=O)=O
InChIInChI=1S/C14H18N2O4S/c15-11-8-20-6-4-12(11)16-14(17)10-2-1-3-13-9(10)5-7-21(13,18)19/h1-3,11-12H,4-8,15H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyLFUIXADBQFUDES-NEPJUHHUSA-N
XLogP-0.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide (CID 167939284) is N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide is N[C@@H]1COCC[C@@H]1NC(=O)c1cccc2c1CCS2(=O)=O.
What is the InChIKey of N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide?
The InChIKey is LFUIXADBQFUDES-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N2O4S/c15-11-8-20-6-4-12(11)16-14(17)10-2-1-3-13-9(10)5-7-21(13,18)19/h1-3,11-12H,4-8,15H2,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide?
N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide has a molecular weight of 310.38 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-aminooxan-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 167939284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).