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

C22H23N3O3S — CID 9051915

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1ccc([C@H](NCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-6-8-17(9-7-14)22(20-5-4-10-29-20)23-13-21(26)24-18-11-15(2)16(3)12-19(18)25(27)28/h4-12,22-23H,13H2,1-3H3,(H,24,26)/t22-/m0/s1
InChIKeyAITMZOOBHIAORS-QFIPXVFZSA-N
MW409.51 g/mol
LogP4.90
Rot. Bonds7

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

N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide (PubChem CID 9051915) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
PubChem CID9051915
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1ccc([C@H](NCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-6-8-17(9-7-14)22(20-5-4-10-29-20)23-13-21(26)24-18-11-15(2)16(3)12-19(18)25(27)28/h4-12,22-23H,13H2,1-3H3,(H,24,26)/t22-/m0/s1
InChIKeyAITMZOOBHIAORS-QFIPXVFZSA-N
XLogP4.90
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
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

2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46566797
N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998041
N-(2,5-dichlorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051761
N-(2,4-difluorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051750
N-(2-bromophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051902
N-(2,4-dimethoxyphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9052002
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 8868329
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
N-[2-(2-ethylanilino)-2-oxoethyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8869119
N-(5-chloro-2-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393376
N-(methylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9052211

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide (CID 9051915) is N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide is Cc1ccc([C@H](NCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c2cccs2)cc1.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The InChIKey is AITMZOOBHIAORS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-6-8-17(9-7-14)22(20-5-4-10-29-20)23-13-21(26)24-18-11-15(2)16(3)12-19(18)25(27)28/h4-12,22-23H,13H2,1-3H3,(H,24,26)/t22-/m0/s1.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide has a molecular weight of 409.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide is sourced from PubChem (CID 9051915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).