3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide

C13H10Cl2N2O3S — CID 112725976

IUPAC3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide
SMILESCc1ccsc1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10Cl2N2O3S/c1-7-2-3-21-11(7)6-16-13(18)8-4-9(14)12(15)10(5-8)17(19)20/h2-5H,6H2,1H3,(H,16,18)
InChIKeyRSIBEQGNFPLDQL-UHFFFAOYSA-N
MW345.21 g/mol
LogP4.20
Rot. Bonds4

About 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide

3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide (PubChem CID 112725976) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide
PubChem CID112725976
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide
SMILESCc1ccsc1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10Cl2N2O3S/c1-7-2-3-21-11(7)6-16-13(18)8-4-9(14)12(15)10(5-8)17(19)20/h2-5H,6H2,1H3,(H,16,18)
InChIKeyRSIBEQGNFPLDQL-UHFFFAOYSA-N
XLogP4.20
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.20
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

3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
2-amino-6-chloro-N-[(3-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 78918299
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 113463738
3,4-dichloro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzamide
CID 65107064
3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64532271
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
3,4-dichloro-N-[(3-methyloxetan-3-yl)methyl]-5-nitrobenzamide
CID 78956967
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
4-amino-2-chloro-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 78984714

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide (CID 112725976) is 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide is Cc1ccsc1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide?
The InChIKey is RSIBEQGNFPLDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c1-7-2-3-21-11(7)6-16-13(18)8-4-9(14)12(15)10(5-8)17(19)20/h2-5H,6H2,1H3,(H,16,18).
What are the key properties of 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide?
3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide has a molecular weight of 345.21 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 112725976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).