(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

C18H20N2O2S — CID 90651650

IUPAC(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1c(C(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)sc2ccccc12
InChIInChI=1S/C18H20N2O2S/c1-11-14-7-2-3-8-15(14)23-16(11)18(22)20-9-12-5-4-6-13(10-20)19-17(12)21/h2-3,7-8,12-13H,4-6,9-10H2,1H3,(H,19,21)/t12-,13+/m1/s1
InChIKeySFKNYGKMNVNFGG-OLZOCXBDSA-N
MW328.44 g/mol
LogP2.95
Rot. Bonds1

About (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 90651650) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID90651650
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1c(C(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)sc2ccccc12
InChIInChI=1S/C18H20N2O2S/c1-11-14-7-2-3-8-15(14)23-16(11)18(22)20-9-12-5-4-6-13(10-20)19-17(12)21/h2-3,7-8,12-13H,4-6,9-10H2,1H3,(H,19,21)/t12-,13+/m1/s1
InChIKeySFKNYGKMNVNFGG-OLZOCXBDSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Related Compounds

(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
1-[(3S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95585674
[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 135120214
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119333601
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 119333628
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 70730108
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one (CID 90651650) is (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one is Cc1c(C(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)sc2ccccc12.
What is the InChIKey of (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is SFKNYGKMNVNFGG-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-11-14-7-2-3-8-15(14)23-16(11)18(22)20-9-12-5-4-6-13(10-20)19-17(12)21/h2-3,7-8,12-13H,4-6,9-10H2,1H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 328.44 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 90651650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).