[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium

C16H16Cl2N3O3S+ — CID 9298432

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(Cl)s1
InChIInChI=1S/C16H15Cl2N3O3S/c1-2-7-20(9-12-4-6-15(18)25-12)10-16(22)19-13-5-3-11(17)8-14(13)21(23)24/h2-6,8H,1,7,9-10H2,(H,19,22)/p+1
InChIKeyYJWFLTYJTJUEPJ-UHFFFAOYSA-O
MW401.30 g/mol
LogP3.17
Rot. Bonds8

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium

[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium (PubChem CID 9298432) has the molecular formula C16H16Cl2N3O3S+ and a molecular weight of 401.30 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
PubChem CID9298432
Molecular FormulaC16H16Cl2N3O3S+
Molecular Weight401.30 g/mol
Exact Mass400.03
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(Cl)s1
InChIInChI=1S/C16H15Cl2N3O3S/c1-2-7-20(9-12-4-6-15(18)25-12)10-16(22)19-13-5-3-11(17)8-14(13)21(23)24/h2-6,8H,1,7,9-10H2,(H,19,22)/p+1
InChIKeyYJWFLTYJTJUEPJ-UHFFFAOYSA-O
XLogP3.17
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
CID 9298328
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965814
(5-chlorothiophen-2-yl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-prop-2-enylazanium
CID 9298661
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
(5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
CID 8773781
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
2-(4-bromoanilino)-N-(4-chloro-2-nitrophenyl)acetamide
CID 7492495
N-(4-chloro-2-nitrophenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 7693080
2-[bis(furan-2-ylmethyl)amino]-N-(4-chloro-2-nitrophenyl)acetamide
CID 8841188

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium (CID 9298432) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium is C=CC[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(Cl)s1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium?
The InChIKey is YJWFLTYJTJUEPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15Cl2N3O3S/c1-2-7-20(9-12-4-6-15(18)25-12)10-16(22)19-13-5-3-11(17)8-14(13)21(23)24/h2-6,8H,1,7,9-10H2,(H,19,22)/p+1.
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium has a molecular weight of 401.30 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium is sourced from PubChem (CID 9298432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).