N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H22N2O4S2 — CID 133266829

IUPACN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)c2csc3c2CCCC3)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H22N2O4S2/c1-24(20,21)18-14-13(10-6-7-22-15(10)14)17-16(19)11-8-23-12-5-3-2-4-9(11)12/h8,10,13-15,18H,2-7H2,1H3,(H,17,19)/t10-,13+,14-,15-/m0/s1
InChIKeyLBAFNWYFQBQZFH-PUPMMZHASA-N
MW370.50 g/mol
LogP1.06
Rot. Bonds4

About N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 133266829) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID133266829
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC NameN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)c2csc3c2CCCC3)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H22N2O4S2/c1-24(20,21)18-14-13(10-6-7-22-15(10)14)17-16(19)11-8-23-12-5-3-2-4-9(11)12/h8,10,13-15,18H,2-7H2,1H3,(H,17,19)/t10-,13+,14-,15-/m0/s1
InChIKeyLBAFNWYFQBQZFH-PUPMMZHASA-N
XLogP1.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide
CID 133267982
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 91770325
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 133268837
N-(1-methylsulfonylpiperidin-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39999740
5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 133265906
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 91775099
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 91795886
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 91792598
N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240379
N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 97332681
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 98465292
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide
CID 133267559

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 133266829) is N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CS(=O)(=O)N[C@H]1[C@H](NC(=O)c2csc3c2CCCC3)[C@@H]2CCO[C@@H]21.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LBAFNWYFQBQZFH-PUPMMZHASA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-24(20,21)18-14-13(10-6-7-22-15(10)14)17-16(19)11-8-23-12-5-3-2-4-9(11)12/h8,10,13-15,18H,2-7H2,1H3,(H,17,19)/t10-,13+,14-,15-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 133266829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).