5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

C21H26ClNO3S — CID 70389419

IUPAC5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCc1cc2c(s1)CCC(CN[C@@H]1CC[C@H](Oc3ccccc3)[C@H]1O)C2=O.Cl
InChIInChI=1S/C21H25NO3S.ClH/c1-13-11-16-19(26-13)10-7-14(20(16)23)12-22-17-8-9-18(21(17)24)25-15-5-3-2-4-6-15;/h2-6,11,14,17-18,21-22,24H,7-10,12H2,1H3;1H/t14?,17-,18+,21+;/m1./s1
InChIKeyYOIOINQCJZQHPS-VALPJVJMSA-N
MW407.96 g/mol
LogP3.78
Rot. Bonds5

About 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 70389419) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID70389419
Molecular FormulaC21H26ClNO3S
Molecular Weight407.96 g/mol
Exact Mass407.13
IUPAC Name5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCc1cc2c(s1)CCC(CN[C@@H]1CC[C@H](Oc3ccccc3)[C@H]1O)C2=O.Cl
InChIInChI=1S/C21H25NO3S.ClH/c1-13-11-16-19(26-13)10-7-14(20(16)23)12-22-17-8-9-18(21(17)24)25-15-5-3-2-4-6-15;/h2-6,11,14,17-18,21-22,24H,7-10,12H2,1H3;1H/t14?,17-,18+,21+;/m1./s1
InChIKeyYOIOINQCJZQHPS-VALPJVJMSA-N
XLogP3.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.96
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 70389419) is 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cc1cc2c(s1)CCC(CN[C@@H]1CC[C@H](Oc3ccccc3)[C@H]1O)C2=O.Cl.
What is the InChIKey of 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is YOIOINQCJZQHPS-VALPJVJMSA-N. The full InChI is InChI=1S/C21H25NO3S.ClH/c1-13-11-16-19(26-13)10-7-14(20(16)23)12-22-17-8-9-18(21(17)24)25-15-5-3-2-4-6-15;/h2-6,11,14,17-18,21-22,24H,7-10,12H2,1H3;1H/t14?,17-,18+,21+;/m1./s1.
What are the key properties of 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 407.96 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 70389419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).