N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide

C13H14N2O3S — CID 1479969

IUPACN,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H14N2O3S/c1-3-14(4-2)13(16)12-8-9-7-10(15(17)18)5-6-11(9)19-12/h5-8H,3-4H2,1-2H3
InChIKeyBKNRUOIDCTYJOB-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.29
Rot. Bonds4

About N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide

N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 1479969) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID1479969
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H14N2O3S/c1-3-14(4-2)13(16)12-8-9-7-10(15(17)18)5-6-11(9)19-12/h5-8H,3-4H2,1-2H3
InChIKeyBKNRUOIDCTYJOB-UHFFFAOYSA-N
XLogP3.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

4-(5-Nitro-1-benzothiophene-2-carbonyl)morpholine
CID 3523252
5-nitro-N-propyl-1-benzothiophene-2-carboxamide
CID 2765915
3-chloro-6-nitro-N,N-diisopropyl-1-benzothiophene-2-carboxamide
CID 904172
N,N-dimethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489061
1-[(3-Chloro-6-nitro-1-benzothien-2-yl)carbonyl]piperidine
CID 2053883
1-({3-Chloro-6-nitro-1-benzothien-2-yl}carbonyl)-3-methylpiperidine
CID 2867623
Piperidine, 1-[(5-nitrobenzo[b]thien-2-yl)carbonyl]-
CID 3529867
N-isopropyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489065
5-(benzylamino)-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 44440679
N-hydroxy-5-(phenethylamino)benzo[b]thiophene-2-carboxamide
CID 44440681
5-Nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one
CID 155517899
(2,6-Dimethylmorpholino)(5-nitro-1-benzothiophen-2-yl)methanone
CID 2765917

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide (CID 1479969) is N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide is CCN(CC)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is BKNRUOIDCTYJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-14(4-2)13(16)12-8-9-7-10(15(17)18)5-6-11(9)19-12/h5-8H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide?
N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1479969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).