N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide

C14H13ClN2O3S2 — CID 112834210

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCCc2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S2/c1-21-12-4-2-9(8-11(12)17(19)20)14(18)16-7-6-10-3-5-13(15)22-10/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyIEQTUQFTPJPMGC-UHFFFAOYSA-N
MW356.86 g/mol
LogP4.00
Rot. Bonds6

About N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide

N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 112834210) has the molecular formula C14H13ClN2O3S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID112834210
Molecular FormulaC14H13ClN2O3S2
Molecular Weight356.86 g/mol
Exact Mass356.01
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCCc2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S2/c1-21-12-4-2-9(8-11(12)17(19)20)14(18)16-7-6-10-3-5-13(15)22-10/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyIEQTUQFTPJPMGC-UHFFFAOYSA-N
XLogP4.00
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 54.00
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-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103800075
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-hydrazinyl-3-methylbenzamide
CID 114139757
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzamide
CID 103809483
N-[2-(5-chlorothiophen-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110787979
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
3-chloro-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-iodobenzamide
CID 106037004
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide (CID 112834210) is N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NCCc2ccc(Cl)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is IEQTUQFTPJPMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S2/c1-21-12-4-2-9(8-11(12)17(19)20)14(18)16-7-6-10-3-5-13(15)22-10/h2-5,8H,6-7H2,1H3,(H,16,18).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 356.86 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 112834210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).