(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone

C14H13ClN2O5S — CID 15982977

IUPAC(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
SMILESO=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCCCC1
InChIInChI=1S/C14H13ClN2O5S/c15-9-7-6-8(18)11(19)10(17(21)22)12(7)23-13(9)14(20)16-4-2-1-3-5-16/h6,18-19H,1-5H2
InChIKeyRQQWKAICVQHKTG-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.50
Rot. Bonds2

About (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone

(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone (PubChem CID 15982977) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
PubChem CID15982977
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
SMILESO=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCCCC1
InChIInChI=1S/C14H13ClN2O5S/c15-9-7-6-8(18)11(19)10(17(21)22)12(7)23-13(9)14(20)16-4-2-1-3-5-16/h6,18-19H,1-5H2
InChIKeyRQQWKAICVQHKTG-UHFFFAOYSA-N
XLogP3.50
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-piperidin-1-ylmethanone?
The IUPAC name of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone (CID 15982977) is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone is O=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCCCC1.
What is the InChIKey of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
The InChIKey is RQQWKAICVQHKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c15-9-7-6-8(18)11(19)10(17(21)22)12(7)23-13(9)14(20)16-4-2-1-3-5-16/h6,18-19H,1-5H2.
What are the key properties of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone has a molecular weight of 356.79 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 15982977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).