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

C15H15ClN2O6S — CID 15983353

IUPAC(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)CC(C)O1
InChIInChI=1S/C15H15ClN2O6S/c1-6-4-17(5-7(2)24-6)15(21)14-10(16)8-3-9(19)12(20)11(18(22)23)13(8)25-14/h3,6-7,19-20H,4-5H2,1-2H3
InChIKeySGNLZZGNGQWVSR-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.12
Rot. Bonds2

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

(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 15983353) has the molecular formula C15H15ClN2O6S and a molecular weight of 386.81 g/mol. Its IUPAC name is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID15983353
Molecular FormulaC15H15ClN2O6S
Molecular Weight386.81 g/mol
Exact Mass386.03
IUPAC Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)CC(C)O1
InChIInChI=1S/C15H15ClN2O6S/c1-6-4-17(5-7(2)24-6)15(21)14-10(16)8-3-9(19)12(20)11(18(22)23)13(8)25-14/h3,6-7,19-20H,4-5H2,1-2H3
InChIKeySGNLZZGNGQWVSR-UHFFFAOYSA-N
XLogP3.12
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.12
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)-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone (CID 15983353) is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)CC(C)O1.
What is the InChIKey of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is SGNLZZGNGQWVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O6S/c1-6-4-17(5-7(2)24-6)15(21)14-10(16)8-3-9(19)12(20)11(18(22)23)13(8)25-14/h3,6-7,19-20H,4-5H2,1-2H3.
What are the key properties of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone?
(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 386.81 g/mol, XLogP of 3.12, 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)-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 15983353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).