3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide

C13H17ClN2O2S — CID 91797261

IUPAC3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2sccc2Cl)[C@H]2CCO[C@H]21
InChIInChI=1S/C13H17ClN2O2S/c1-16(2)10-9(7-3-5-18-11(7)10)15-13(17)12-8(14)4-6-19-12/h4,6-7,9-11H,3,5H2,1-2H3,(H,15,17)/t7-,9+,10-,11-/m1/s1
InChIKeyUCSVYZQRKFQQSW-APHKKCJPSA-N
MW300.81 g/mol
LogP1.85
Rot. Bonds3

About 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide

3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide (PubChem CID 91797261) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
PubChem CID91797261
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2sccc2Cl)[C@H]2CCO[C@H]21
InChIInChI=1S/C13H17ClN2O2S/c1-16(2)10-9(7-3-5-18-11(7)10)15-13(17)12-8(14)4-6-19-12/h4,6-7,9-11H,3,5H2,1-2H3,(H,15,17)/t7-,9+,10-,11-/m1/s1
InChIKeyUCSVYZQRKFQQSW-APHKKCJPSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide (CID 91797261) is 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide is CN(C)[C@@H]1[C@@H](NC(=O)c2sccc2Cl)[C@H]2CCO[C@H]21.
What is the InChIKey of 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide?
The InChIKey is UCSVYZQRKFQQSW-APHKKCJPSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-16(2)10-9(7-3-5-18-11(7)10)15-13(17)12-8(14)4-6-19-12/h4,6-7,9-11H,3,5H2,1-2H3,(H,15,17)/t7-,9+,10-,11-/m1/s1.
What are the key properties of 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide?
3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide has a molecular weight of 300.81 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91797261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).