2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide

C14H12Cl2N2O4S — CID 121180166

IUPAC2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide
SMILESCOC(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C14H12Cl2N2O4S/c1-22-11(12-4-5-13(16)23-12)7-17-14(19)9-6-8(18(20)21)2-3-10(9)15/h2-6,11H,7H2,1H3,(H,17,19)
InChIKeyAIFWRGVUVBBALO-UHFFFAOYSA-N
MW375.23 g/mol
LogP4.08
Rot. Bonds6

About 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide

2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide (PubChem CID 121180166) has the molecular formula C14H12Cl2N2O4S and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide
PubChem CID121180166
Molecular FormulaC14H12Cl2N2O4S
Molecular Weight375.23 g/mol
Exact Mass373.99
IUPAC Name2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide
SMILESCOC(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C14H12Cl2N2O4S/c1-22-11(12-4-5-13(16)23-12)7-17-14(19)9-6-8(18(20)21)2-3-10(9)15/h2-6,11H,7H2,1H3,(H,17,19)
InChIKeyAIFWRGVUVBBALO-UHFFFAOYSA-N
XLogP4.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.08
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-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide
CID 121180131
2,5-dichloro-N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzamide
CID 90598394
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methylsulfanylbenzamide
CID 91630971
2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide
CID 90536446
N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-cyanobenzamide
CID 100727450
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]butanamide
CID 121180066
5-chloro-N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
CID 90598345
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-nitrobenzamide
CID 115301113

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide (CID 121180166) is 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide is COC(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)s1.
What is the InChIKey of 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide?
The InChIKey is AIFWRGVUVBBALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4S/c1-22-11(12-4-5-13(16)23-12)7-17-14(19)9-6-8(18(20)21)2-3-10(9)15/h2-6,11H,7H2,1H3,(H,17,19).
What are the key properties of 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide?
2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide has a molecular weight of 375.23 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide is sourced from PubChem (CID 121180166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).