[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C17H20N2O2S — CID 111695004

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1c(-n2cccc2)sc2c1CCCC2)N1CC[C@H](O)C1
InChIInChI=1S/C17H20N2O2S/c20-12-7-10-19(11-12)16(21)15-13-5-1-2-6-14(13)22-17(15)18-8-3-4-9-18/h3-4,8-9,12,20H,1-2,5-7,10-11H2/t12-/m0/s1
InChIKeyGBTVXMMSQQMVRP-LBPRGKRZSA-N
MW316.43 g/mol
LogP2.62
Rot. Bonds2

About [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 111695004) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID111695004
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1c(-n2cccc2)sc2c1CCCC2)N1CC[C@H](O)C1
InChIInChI=1S/C17H20N2O2S/c20-12-7-10-19(11-12)16(21)15-13-5-1-2-6-14(13)22-17(15)18-8-3-4-9-18/h3-4,8-9,12,20H,1-2,5-7,10-11H2/t12-/m0/s1
InChIKeyGBTVXMMSQQMVRP-LBPRGKRZSA-N
XLogP2.62
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxypiperidin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110880456
piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 36675721
[3-(dimethylamino)piperidin-1-yl]-(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methanone
CID 126767299
(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 51252260
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 9490032
[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 36706847
(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone
CID 55753726
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 30118416
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46533257
(3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 56581064
(3-hydroxypyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 62917916

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 111695004) is [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1c(-n2cccc2)sc2c1CCCC2)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is GBTVXMMSQQMVRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-12-7-10-19(11-12)16(21)15-13-5-1-2-6-14(13)22-17(15)18-8-3-4-9-18/h3-4,8-9,12,20H,1-2,5-7,10-11H2/t12-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 111695004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).