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

C14H14N2O6S — CID 15983107

IUPAC(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)sc2c([N+](=O)[O-])c(O)c(O)cc12
InChIInChI=1S/C14H14N2O6S/c1-7-8-6-9(17)11(18)10(16(20)21)13(8)23-12(7)14(19)15-2-4-22-5-3-15/h6,17-18H,2-5H2,1H3
InChIKeyCXDYDNLFIIWRDB-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.00
Rot. Bonds2

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

(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone (PubChem CID 15983107) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
PubChem CID15983107
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)sc2c([N+](=O)[O-])c(O)c(O)cc12
InChIInChI=1S/C14H14N2O6S/c1-7-8-6-9(17)11(18)10(16(20)21)13(8)23-12(7)14(19)15-2-4-22-5-3-15/h6,17-18H,2-5H2,1H3
InChIKeyCXDYDNLFIIWRDB-UHFFFAOYSA-N
XLogP2.00
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.00
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 (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The IUPAC name of (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone (CID 15983107) is (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone is Cc1c(C(=O)N2CCOCC2)sc2c([N+](=O)[O-])c(O)c(O)cc12.
What is the InChIKey of (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
The InChIKey is CXDYDNLFIIWRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-7-8-6-9(17)11(18)10(16(20)21)13(8)23-12(7)14(19)15-2-4-22-5-3-15/h6,17-18H,2-5H2,1H3.
What are the key properties of (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone?
(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone has a molecular weight of 338.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 15983107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).