1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C16H14ClN3O2S — CID 3073490

IUPAC1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2c([N+](=O)[O-])sc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-19(2)12-6-4-11(5-7-12)18-15-13-9-10(17)3-8-14(13)23-16(15)20(21)22/h3-9,18H,1-2H3
InChIKeyQSAQQWYPLXFCLG-UHFFFAOYSA-N
MW347.83 g/mol
LogP5.27
Rot. Bonds4

About 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 3073490) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID3073490
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2c([N+](=O)[O-])sc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-19(2)12-6-4-11(5-7-12)18-15-13-9-10(17)3-8-14(13)23-16(15)20(21)22/h3-9,18H,1-2H3
InChIKeyQSAQQWYPLXFCLG-UHFFFAOYSA-N
XLogP5.27
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.83
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 3073490) is 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2c([N+](=O)[O-])sc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is QSAQQWYPLXFCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-19(2)12-6-4-11(5-7-12)18-15-13-9-10(17)3-8-14(13)23-16(15)20(21)22/h3-9,18H,1-2H3.
What are the key properties of 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 347.83 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 3073490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).