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

C13H11ClN2O6S — CID 15982975

IUPAC(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
SMILESO=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCOCC1
InChIInChI=1S/C13H11ClN2O6S/c14-8-6-5-7(17)10(18)9(16(20)21)11(6)23-12(8)13(19)15-1-3-22-4-2-15/h5,17-18H,1-4H2
InChIKeyFQDOIGUCGVWSCL-UHFFFAOYSA-N
MW358.76 g/mol
LogP2.35
Rot. Bonds2

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

(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone (PubChem CID 15982975) has the molecular formula C13H11ClN2O6S and a molecular weight of 358.76 g/mol. Its IUPAC name is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
PubChem CID15982975
Molecular FormulaC13H11ClN2O6S
Molecular Weight358.76 g/mol
Exact Mass358.00
IUPAC Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
SMILESO=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCOCC1
InChIInChI=1S/C13H11ClN2O6S/c14-8-6-5-7(17)10(18)9(16(20)21)11(6)23-12(8)13(19)15-1-3-22-4-2-15/h5,17-18H,1-4H2
InChIKeyFQDOIGUCGVWSCL-UHFFFAOYSA-N
XLogP2.35
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.35
H-Bond Donors ≤ 52
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)-morpholin-4-ylmethanone?
The IUPAC name of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone (CID 15982975) is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone is O=C(c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)N1CCOCC1.
What is the InChIKey of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The InChIKey is FQDOIGUCGVWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O6S/c14-8-6-5-7(17)10(18)9(16(20)21)11(6)23-12(8)13(19)15-1-3-22-4-2-15/h5,17-18H,1-4H2.
What are the key properties of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone has a molecular weight of 358.76 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 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)-morpholin-4-ylmethanone is sourced from PubChem (CID 15982975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).