ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine

C12H14N2O2S — CID 156804989

IUPACethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
SMILESC=C(N)c1cc2cc([N+](=O)[O-])ccc2s1.CC
InChIInChI=1S/C10H8N2O2S.C2H6/c1-6(11)10-5-7-4-8(12(13)14)2-3-9(7)15-10;1-2/h2-5H,1,11H2;1-2H3
InChIKeyDPDWGIHLLUQSAN-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.77
Rot. Bonds2

About ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine

ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine (PubChem CID 156804989) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine.

Molecular Properties

Compound Nameethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
PubChem CID156804989
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
SMILESC=C(N)c1cc2cc([N+](=O)[O-])ccc2s1.CC
InChIInChI=1S/C10H8N2O2S.C2H6/c1-6(11)10-5-7-4-8(12(13)14)2-3-9(7)15-10;1-2/h2-5H,1,11H2;1-2H3
InChIKeyDPDWGIHLLUQSAN-UHFFFAOYSA-N
XLogP3.77
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7167005
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 87235092
2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene
CID 135008143
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130

Frequently Asked Questions

What is the IUPAC name of ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine?
The IUPAC name of ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine (CID 156804989) is ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine.
What is the SMILES notation for ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine?
The canonical SMILES for ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine is C=C(N)c1cc2cc([N+](=O)[O-])ccc2s1.CC.
What is the InChIKey of ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine?
The InChIKey is DPDWGIHLLUQSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S.C2H6/c1-6(11)10-5-7-4-8(12(13)14)2-3-9(7)15-10;1-2/h2-5H,1,11H2;1-2H3.
What are the key properties of ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine?
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine has a molecular weight of 250.32 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine is sourced from PubChem (CID 156804989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).