3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide

C13H13ClN2O5S — CID 15982976

IUPAC3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C13H13ClN2O5S/c1-3-15(4-2)13(19)12-8(14)6-5-7(17)10(18)9(16(20)21)11(6)22-12/h5,17-18H,3-4H2,1-2H3
InChIKeySRNGLWINEBGAPW-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.36
Rot. Bonds4

About 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide

3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide (PubChem CID 15982976) has the molecular formula C13H13ClN2O5S and a molecular weight of 344.78 g/mol. Its IUPAC name is 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide
PubChem CID15982976
Molecular FormulaC13H13ClN2O5S
Molecular Weight344.78 g/mol
Exact Mass344.02
IUPAC Name3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C13H13ClN2O5S/c1-3-15(4-2)13(19)12-8(14)6-5-7(17)10(18)9(16(20)21)11(6)22-12/h5,17-18H,3-4H2,1-2H3
InChIKeySRNGLWINEBGAPW-UHFFFAOYSA-N
XLogP3.36
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide (CID 15982976) is 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide is CCN(CC)C(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl.
What is the InChIKey of 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is SRNGLWINEBGAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5S/c1-3-15(4-2)13(19)12-8(14)6-5-7(17)10(18)9(16(20)21)11(6)22-12/h5,17-18H,3-4H2,1-2H3.
What are the key properties of 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 344.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-diethyl-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 15982976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).