(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C14H16N2O4S — CID 106674329

IUPAC(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCOc1ccc2c(N)c(C(=O)N3CC(O)C(O)C3)sc2c1
InChIInChI=1S/C14H16N2O4S/c1-20-7-2-3-8-11(4-7)21-13(12(8)15)14(19)16-5-9(17)10(18)6-16/h2-4,9-10,17-18H,5-6,15H2,1H3
InChIKeyOANQOSFSXCEJGM-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.67
Rot. Bonds2

About (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106674329) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106674329
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCOc1ccc2c(N)c(C(=O)N3CC(O)C(O)C3)sc2c1
InChIInChI=1S/C14H16N2O4S/c1-20-7-2-3-8-11(4-7)21-13(12(8)15)14(19)16-5-9(17)10(18)6-16/h2-4,9-10,17-18H,5-6,15H2,1H3
InChIKeyOANQOSFSXCEJGM-UHFFFAOYSA-N
XLogP0.67
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326
(3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674345
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 81300975
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358748
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 81301846
3-amino-N-(1-cyclopropylethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81309556
3-amino-N-(cyclopentylmethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300971
3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 81301398
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285
3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propyl-1-benzothiophene-2-carboxamide
CID 81302007
(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114907993

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106674329) is (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is COc1ccc2c(N)c(C(=O)N3CC(O)C(O)C3)sc2c1.
What is the InChIKey of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is OANQOSFSXCEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-7-2-3-8-11(4-7)21-13(12(8)15)14(19)16-5-9(17)10(18)6-16/h2-4,9-10,17-18H,5-6,15H2,1H3.
What are the key properties of (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 308.36 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106674329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).