(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate

C13H13ClN2O6S — CID 68613951

IUPAC(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C13H13ClN2O6S/c1-3-15(4-2)13(19)22-12-8(14)6-5-7(17)10(18)9(16(20)21)11(6)23-12/h5,17-18H,3-4H2,1-2H3
InChIKeyQSSJHZKZYQFRJV-UHFFFAOYSA-N
MW360.78 g/mol
LogP3.71
Rot. Bonds4

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

(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate (PubChem CID 68613951) has the molecular formula C13H13ClN2O6S and a molecular weight of 360.78 g/mol. Its IUPAC name is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate
PubChem CID68613951
Molecular FormulaC13H13ClN2O6S
Molecular Weight360.78 g/mol
Exact Mass360.02
IUPAC Name(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C13H13ClN2O6S/c1-3-15(4-2)13(19)22-12-8(14)6-5-7(17)10(18)9(16(20)21)11(6)23-12/h5,17-18H,3-4H2,1-2H3
InChIKeyQSSJHZKZYQFRJV-UHFFFAOYSA-N
XLogP3.71
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 53.71
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) N,N-diethylcarbamate?
The IUPAC name of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate (CID 68613951) is (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate.
What is the SMILES notation for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate?
The canonical SMILES for (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate is CCN(CC)C(=O)Oc1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl.
What is the InChIKey of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate?
The InChIKey is QSSJHZKZYQFRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O6S/c1-3-15(4-2)13(19)22-12-8(14)6-5-7(17)10(18)9(16(20)21)11(6)23-12/h5,17-18H,3-4H2,1-2H3.
What are the key properties of (3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate?
(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl) N,N-diethylcarbamate has a molecular weight of 360.78 g/mol, XLogP of 3.71, 4 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) N,N-diethylcarbamate is sourced from PubChem (CID 68613951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).