[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium

C23H26N3O3S+ — CID 8998040

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH2+][C@H](c1ccc(C(C)C)cc1)c1cccs1
InChIInChI=1S/C23H25N3O3S/c1-15(2)17-9-11-18(12-10-17)23(20-8-5-13-30-20)24-14-21(27)25-22-16(3)6-4-7-19(22)26(28)29/h4-13,15,23-24H,14H2,1-3H3,(H,25,27)/p+1/t23-/m1/s1
InChIKeyZMELUTXNNXPAED-HSZRJFAPSA-O
MW424.55 g/mol
LogP4.38
Rot. Bonds8

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium

[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8998040) has the molecular formula C23H26N3O3S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8998040
Molecular FormulaC23H26N3O3S+
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH2+][C@H](c1ccc(C(C)C)cc1)c1cccs1
InChIInChI=1S/C23H25N3O3S/c1-15(2)17-9-11-18(12-10-17)23(20-8-5-13-30-20)24-14-21(27)25-22-16(3)6-4-7-19(22)26(28)29/h4-13,15,23-24H,14H2,1-3H3,(H,25,27)/p+1/t23-/m1/s1
InChIKeyZMELUTXNNXPAED-HSZRJFAPSA-O
XLogP4.38
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
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

[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8769170
N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998041
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9051927
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9051888
[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
CID 8996595
[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998234
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8769107
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998302
benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8548634
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8997999
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769527

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium (CID 8998040) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium is Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH2+][C@H](c1ccc(C(C)C)cc1)c1cccs1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is ZMELUTXNNXPAED-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H25N3O3S/c1-15(2)17-9-11-18(12-10-17)23(20-8-5-13-30-20)24-14-21(27)25-22-16(3)6-4-7-19(22)26(28)29/h4-13,15,23-24H,14H2,1-3H3,(H,25,27)/p+1/t23-/m1/s1.
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 424.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8998040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).