2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide

C20H21N3O3S2 — CID 8800992

IUPAC2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CN(Cc2cccs2)Cc2cccs2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H21N3O3S2/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyIMETYAFDBHFVAZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.98
Rot. Bonds8

About 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide

2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide (PubChem CID 8800992) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
PubChem CID8800992
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CN(Cc2cccs2)Cc2cccs2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H21N3O3S2/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyIMETYAFDBHFVAZ-UHFFFAOYSA-N
XLogP4.98
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677960
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055265
2-[bis(thiophen-2-ylmethyl)amino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8800904
2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8677941
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986
2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)acetamide
CID 8965861
N-(2-methoxy-4-nitrophenyl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 31480038
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055266
N-(2,3-dimethyl-6-nitrophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677413
N-(2,3-dimethylphenyl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8717968
N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9167207
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051915

Frequently Asked Questions

What is the IUPAC name of 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide (CID 8800992) is 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide is Cc1cc(NC(=O)CN(Cc2cccs2)Cc2cccs2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The InChIKey is IMETYAFDBHFVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide has a molecular weight of 415.54 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 8800992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).