(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone

C14H13ClN2O6S — CID 15983354

IUPAC(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCC(O)CC1
InChIInChI=1S/C14H13ClN2O6S/c15-9-7-5-8(19)11(20)10(17(22)23)12(7)24-13(9)14(21)16-3-1-6(18)2-4-16/h5-6,18-20H,1-4H2
InChIKeyGSVWYRJYIAOBML-UHFFFAOYSA-N
MW372.79 g/mol
LogP2.47
Rot. Bonds2

About (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone

(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 15983354) has the molecular formula C14H13ClN2O6S and a molecular weight of 372.79 g/mol. Its IUPAC name is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID15983354
Molecular FormulaC14H13ClN2O6S
Molecular Weight372.79 g/mol
Exact Mass372.02
IUPAC Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCC(O)CC1
InChIInChI=1S/C14H13ClN2O6S/c15-9-7-5-8(19)11(20)10(17(22)23)12(7)24-13(9)14(21)16-3-1-6(18)2-4-16/h5-6,18-20H,1-4H2
InChIKeyGSVWYRJYIAOBML-UHFFFAOYSA-N
XLogP2.47
TPSA124.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone (CID 15983354) is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone is O=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCC(O)CC1.
What is the InChIKey of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is GSVWYRJYIAOBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O6S/c15-9-7-5-8(19)11(20)10(17(22)23)12(7)24-13(9)14(21)16-3-1-6(18)2-4-16/h5-6,18-20H,1-4H2.
What are the key properties of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 372.79 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 15983354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).