[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone

C17H18N2OS — CID 24743438

IUPAC[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1ccsc1
InChIInChI=1S/C17H18N2OS/c18-8-15-7-17(15,14-5-6-21-11-14)16(20)19-9-12-3-1-2-4-13(12)10-19/h1-6,11,15H,7-10,18H2/t15-,17+/m0/s1
InChIKeyUQZZLVHWFIBNRW-DOTOQJQBSA-N
MW298.41 g/mol
LogP2.51
Rot. Bonds3

About [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone

[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 24743438) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID24743438
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1ccsc1
InChIInChI=1S/C17H18N2OS/c18-8-15-7-17(15,14-5-6-21-11-14)16(20)19-9-12-3-1-2-4-13(12)10-19/h1-6,11,15H,7-10,18H2/t15-,17+/m0/s1
InChIKeyUQZZLVHWFIBNRW-DOTOQJQBSA-N
XLogP2.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone (CID 24743438) is [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone is NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1ccsc1.
What is the InChIKey of [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is UQZZLVHWFIBNRW-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-8-15-7-17(15,14-5-6-21-11-14)16(20)19-9-12-3-1-2-4-13(12)10-19/h1-6,11,15H,7-10,18H2/t15-,17+/m0/s1.
What are the key properties of [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone?
[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 298.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 24743438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).