[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

C18H24N2O5S2 — CID 7963019

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCCC[C@H]2CCSS2)c1C
InChIInChI=1S/C18H24N2O5S2/c1-12-7-8-15(20(23)24)18(13(12)2)19-16(21)11-25-17(22)6-4-3-5-14-9-10-26-27-14/h7-8,14H,3-6,9-11H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyVGKSSWNKFBMFEP-AWEZNQCLSA-N
MW412.53 g/mol
LogP4.41
Rot. Bonds9

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 7963019) has the molecular formula C18H24N2O5S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID7963019
Molecular FormulaC18H24N2O5S2
Molecular Weight412.53 g/mol
Exact Mass412.11
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCCC[C@H]2CCSS2)c1C
InChIInChI=1S/C18H24N2O5S2/c1-12-7-8-15(20(23)24)18(13(12)2)19-16(21)11-25-17(22)6-4-3-5-14-9-10-26-27-14/h7-8,14H,3-6,9-11H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyVGKSSWNKFBMFEP-AWEZNQCLSA-N
XLogP4.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963086
methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
CID 7963062
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963161
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7146976
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7762043
[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963195
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963060
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731416
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879506

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 7963019) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCCC[C@H]2CCSS2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is VGKSSWNKFBMFEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O5S2/c1-12-7-8-15(20(23)24)18(13(12)2)19-16(21)11-25-17(22)6-4-3-5-14-9-10-26-27-14/h7-8,14H,3-6,9-11H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 412.53 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).