amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium

C13H13Cl2N2O2S+ — CID 69098808

IUPACamino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium
SMILESCOC(=O)c1sc2ccc(Cl)cc2c1[N+](N)=CCCCl
InChIInChI=1S/C13H13Cl2N2O2S/c1-19-13(18)12-11(17(16)6-2-5-14)9-7-8(15)3-4-10(9)20-12/h3-4,6-7H,2,5,16H2,1H3/q+1
InChIKeyBLQQRLBLNFWJIM-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.56
Rot. Bonds4

About amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium

amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium (PubChem CID 69098808) has the molecular formula C13H13Cl2N2O2S+ and a molecular weight of 332.23 g/mol. Its IUPAC name is amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium.

Molecular Properties

Compound Nameamino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium
PubChem CID69098808
Molecular FormulaC13H13Cl2N2O2S+
Molecular Weight332.23 g/mol
Exact Mass331.01
IUPAC Nameamino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium
SMILESCOC(=O)c1sc2ccc(Cl)cc2c1[N+](N)=CCCCl
InChIInChI=1S/C13H13Cl2N2O2S/c1-19-13(18)12-11(17(16)6-2-5-14)9-7-8(15)3-4-10(9)20-12/h3-4,6-7H,2,5,16H2,1H3/q+1
InChIKeyBLQQRLBLNFWJIM-UHFFFAOYSA-N
XLogP3.56
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium?
The IUPAC name of amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium (CID 69098808) is amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium.
What is the SMILES notation for amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium?
The canonical SMILES for amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium is COC(=O)c1sc2ccc(Cl)cc2c1[N+](N)=CCCCl.
What is the InChIKey of amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium?
The InChIKey is BLQQRLBLNFWJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N2O2S/c1-19-13(18)12-11(17(16)6-2-5-14)9-7-8(15)3-4-10(9)20-12/h3-4,6-7H,2,5,16H2,1H3/q+1.
What are the key properties of amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium?
amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium has a molecular weight of 332.23 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium is sourced from PubChem (CID 69098808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).