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

C13H13ClN2O3S — CID 106674345

IUPAC(3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1c(C(=O)N2CC(O)C(O)C2)sc2cc(Cl)ccc12
InChIInChI=1S/C13H13ClN2O3S/c14-6-1-2-7-10(3-6)20-12(11(7)15)13(19)16-4-8(17)9(18)5-16/h1-3,8-9,17-18H,4-5,15H2
InChIKeyUVTLUDNGECXLPM-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.31
Rot. Bonds1

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

(3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106674345) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106674345
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name(3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1c(C(=O)N2CC(O)C(O)C2)sc2cc(Cl)ccc12
InChIInChI=1S/C13H13ClN2O3S/c14-6-1-2-7-10(3-6)20-12(11(7)15)13(19)16-4-8(17)9(18)5-16/h1-3,8-9,17-18H,4-5,15H2
InChIKeyUVTLUDNGECXLPM-UHFFFAOYSA-N
XLogP1.31
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674329
(3-amino-6-chloro-1-benzothiophen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967373
(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918798
3-amino-6-chloro-N-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide
CID 106215582
[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 119486356
(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 114907675
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
(3-amino-6-bromo-1-benzothiophen-2-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 114908158
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 114907655
(3-amino-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102970975
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
3-amino-6-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 79386291

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106674345) is (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is Nc1c(C(=O)N2CC(O)C(O)C2)sc2cc(Cl)ccc12.
What is the InChIKey of (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is UVTLUDNGECXLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-6-1-2-7-10(3-6)20-12(11(7)15)13(19)16-4-8(17)9(18)5-16/h1-3,8-9,17-18H,4-5,15H2.
What are the key properties of (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 312.78 g/mol, XLogP of 1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-chloro-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106674345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).