(4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one

C24H30N2O2S — CID 146025693

IUPAC(4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccsc21
InChIInChI=1S/C24H30N2O2S/c27-20-7-6-19(18-8-16-29-22(18)20)25-14-11-23(21-5-1-4-13-26-21)12-15-28-24(17-23)9-2-3-10-24/h1,4-5,8,13,16,19,25H,2-3,6-7,9-12,14-15,17H2/t19-,23+/m0/s1
InChIKeyZVMQWPATKNLNQI-WMZHIEFXSA-N
MW410.58 g/mol
LogP5.20
Rot. Bonds5

About (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one

(4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 146025693) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name(4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID146025693
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccsc21
InChIInChI=1S/C24H30N2O2S/c27-20-7-6-19(18-8-16-29-22(18)20)25-14-11-23(21-5-1-4-13-26-21)12-15-28-24(17-23)9-2-3-10-24/h1,4-5,8,13,16,19,25H,2-3,6-7,9-12,14-15,17H2/t19-,23+/m0/s1
InChIKeyZVMQWPATKNLNQI-WMZHIEFXSA-N
XLogP5.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one with MolForge

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Launch Full Analysis

Related Compounds

(1R)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 129049930
2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile
CID 135259588
N-[2-(9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 155054118
N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-amine
CID 154646339
(1S,4S)-4-(2-fluoroethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 129049965
12,12-dimethyl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-amine
CID 154646361
2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone
CID 155006039
1-pentan-3-yl-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-amine
CID 155006041
N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 174937410
(4S,6S)-6-(1-methylcyclopropyl)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-amine
CID 156805919
(1S,4S)-4-ethoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine;(1S,4S)-4-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde
CID 161135348
(1S,2S)-2-methoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-2,3-dihydro-1H-inden-1-amine
CID 129049950

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one (CID 146025693) is (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one is O=C1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccsc21.
What is the InChIKey of (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is ZVMQWPATKNLNQI-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H30N2O2S/c27-20-7-6-19(18-8-16-29-22(18)20)25-14-11-23(21-5-1-4-13-26-21)12-15-28-24(17-23)9-2-3-10-24/h1,4-5,8,13,16,19,25H,2-3,6-7,9-12,14-15,17H2/t19-,23+/m0/s1.
What are the key properties of (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one?
(4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 410.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 146025693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).