N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine

C13H10N2O2S2 — CID 60812580

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
SMILESO=[N+]([O-])c1cc(CNc2ccc3sccc3c2)cs1
InChIInChI=1S/C13H10N2O2S2/c16-15(17)13-5-9(8-19-13)7-14-11-1-2-12-10(6-11)3-4-18-12/h1-6,8,14H,7H2
InChIKeyOVQLOOIMWPTBIZ-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.48
Rot. Bonds4

About N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine

N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine (PubChem CID 60812580) has the molecular formula C13H10N2O2S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
PubChem CID60812580
Molecular FormulaC13H10N2O2S2
Molecular Weight290.37 g/mol
Exact Mass290.02
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
SMILESO=[N+]([O-])c1cc(CNc2ccc3sccc3c2)cs1
InChIInChI=1S/C13H10N2O2S2/c16-15(17)13-5-9(8-19-13)7-14-11-1-2-12-10(6-11)3-4-18-12/h1-6,8,14H,7H2
InChIKeyOVQLOOIMWPTBIZ-UHFFFAOYSA-N
XLogP4.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 103350867
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine
CID 60811291
N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
CID 62635107
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 43687790
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
4-[(1-benzothiophen-5-ylamino)methyl]phenol
CID 43687694
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine (CID 60812580) is N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine is O=[N+]([O-])c1cc(CNc2ccc3sccc3c2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine?
The InChIKey is OVQLOOIMWPTBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S2/c16-15(17)13-5-9(8-19-13)7-14-11-1-2-12-10(6-11)3-4-18-12/h1-6,8,14H,7H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine?
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine has a molecular weight of 290.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 60812580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).