2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide

C16H15N5O6S — CID 166396869

IUPAC2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide
SMILESNc1c(C(=O)NCCNC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O6S/c17-15-11(2-1-3-12(15)20(24)25)16(23)19-9-8-18-13(22)6-4-10-5-7-14(28-10)21(26)27/h1-7H,8-9,17H2,(H,18,22)(H,19,23)/b6-4+
InChIKeyDICFTBFQHJZMQP-GQCTYLIASA-N
MW405.39 g/mol
LogP1.71
Rot. Bonds8

About 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide

2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide (PubChem CID 166396869) has the molecular formula C16H15N5O6S and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide
PubChem CID166396869
Molecular FormulaC16H15N5O6S
Molecular Weight405.39 g/mol
Exact Mass405.07
IUPAC Name2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide
SMILESNc1c(C(=O)NCCNC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O6S/c17-15-11(2-1-3-12(15)20(24)25)16(23)19-9-8-18-13(22)6-4-10-5-7-14(28-10)21(26)27/h1-7H,8-9,17H2,(H,18,22)(H,19,23)/b6-4+
InChIKeyDICFTBFQHJZMQP-GQCTYLIASA-N
XLogP1.71
TPSA170.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

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CID 112699109
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2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103732898
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-nitrobenzamide
CID 103767889
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
2-amino-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115677648
2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide
CID 115729440
(E)-N-(3-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6018482
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide
CID 92659482
2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
CID 115677738

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide?
The IUPAC name of 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide (CID 166396869) is 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide is Nc1c(C(=O)NCCNC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide?
The InChIKey is DICFTBFQHJZMQP-GQCTYLIASA-N. The full InChI is InChI=1S/C16H15N5O6S/c17-15-11(2-1-3-12(15)20(24)25)16(23)19-9-8-18-13(22)6-4-10-5-7-14(28-10)21(26)27/h1-7H,8-9,17H2,(H,18,22)(H,19,23)/b6-4+.
What are the key properties of 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide?
2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide has a molecular weight of 405.39 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-N-[2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]ethyl]benzamide is sourced from PubChem (CID 166396869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).