[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C19H20N2O3S — CID 24742317

IUPAC[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESNC[C@@H]1C[C@@]1(C(=O)N1CCc2sccc2C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O3S/c20-9-14-8-19(14,13-1-2-15-16(7-13)24-11-23-15)18(22)21-5-3-17-12(10-21)4-6-25-17/h1-2,4,6-7,14H,3,5,8-11,20H2/t14-,19+/m0/s1
InChIKeyDUNLKPYMIRLCRM-IFXJQAMLSA-N
MW356.45 g/mol
LogP2.28
Rot. Bonds3

About [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 24742317) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID24742317
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESNC[C@@H]1C[C@@]1(C(=O)N1CCc2sccc2C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O3S/c20-9-14-8-19(14,13-1-2-15-16(7-13)24-11-23-15)18(22)21-5-3-17-12(10-21)4-6-25-17/h1-2,4,6-7,14H,3,5,8-11,20H2/t14-,19+/m0/s1
InChIKeyDUNLKPYMIRLCRM-IFXJQAMLSA-N
XLogP2.28
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 24742317) is [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is NC[C@@H]1C[C@@]1(C(=O)N1CCc2sccc2C1)c1ccc2c(c1)OCO2.
What is the InChIKey of [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is DUNLKPYMIRLCRM-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H20N2O3S/c20-9-14-8-19(14,13-1-2-15-16(7-13)24-11-23-15)18(22)21-5-3-17-12(10-21)4-6-25-17/h1-2,4,6-7,14H,3,5,8-11,20H2/t14-,19+/m0/s1.
What are the key properties of [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 356.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 24742317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).