(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C13H14N2O3S — CID 106666929

IUPAC(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1ccc2sc(C(=O)N3CC(O)C(O)C3)cc2c1
InChIInChI=1S/C13H14N2O3S/c14-8-1-2-11-7(3-8)4-12(19-11)13(18)15-5-9(16)10(17)6-15/h1-4,9-10,16-17H,5-6,14H2
InChIKeyRQOHBDYJHLSVQP-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.66
Rot. Bonds1

About (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106666929) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106666929
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1ccc2sc(C(=O)N3CC(O)C(O)C3)cc2c1
InChIInChI=1S/C13H14N2O3S/c14-8-1-2-11-7(3-8)4-12(19-11)13(18)15-5-9(16)10(17)6-15/h1-4,9-10,16-17H,5-6,14H2
InChIKeyRQOHBDYJHLSVQP-UHFFFAOYSA-N
XLogP0.66
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957650
(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 11994539
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
(5-amino-1-benzothiophen-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211712
(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
CID 61094330
(5-amino-1-benzothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677503
1-(5-amino-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 61091669
(5-amino-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102931471
(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63763041
(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 11995149
(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64571213
(5-amino-1-benzothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093044

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106666929) is (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is Nc1ccc2sc(C(=O)N3CC(O)C(O)C3)cc2c1.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is RQOHBDYJHLSVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-8-1-2-11-7(3-8)4-12(19-11)13(18)15-5-9(16)10(17)6-15/h1-4,9-10,16-17H,5-6,14H2.
What are the key properties of (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 278.33 g/mol, XLogP of 0.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106666929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).