N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide

C18H13ClN2O5S — CID 1000076

IUPACN-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide
SMILESCCN(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13ClN2O5S/c1-2-20(10-4-6-13-14(7-10)26-9-25-13)18(22)17-16(19)12-5-3-11(21(23)24)8-15(12)27-17/h3-8H,2,9H2,1H3
InChIKeyGLEKTWNBKTVVTF-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.86
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide

N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 1000076) has the molecular formula C18H13ClN2O5S and a molecular weight of 404.83 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID1000076
Molecular FormulaC18H13ClN2O5S
Molecular Weight404.83 g/mol
Exact Mass404.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide
SMILESCCN(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13ClN2O5S/c1-2-20(10-4-6-13-14(7-10)26-9-25-13)18(22)17-16(19)12-5-3-11(21(23)24)8-15(12)27-17/h3-8H,2,9H2,1H3
InChIKeyGLEKTWNBKTVVTF-UHFFFAOYSA-N
XLogP4.86
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide (CID 1000076) is N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide is CCN(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is GLEKTWNBKTVVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5S/c1-2-20(10-4-6-13-14(7-10)26-9-25-13)18(22)17-16(19)12-5-3-11(21(23)24)8-15(12)27-17/h3-8H,2,9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 404.83 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1000076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).