ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate

C17H15N3O6S — CID 7167151

IUPACethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O6S/c1-2-26-17(23)19-15(22)13-9-10-27-16(13)18-14(21)8-5-11-3-6-12(7-4-11)20(24)25/h3-10H,2H2,1H3,(H,18,21)(H,19,22,23)/b8-5+
InChIKeyABZRYQZEDRDIGE-VMPITWQZSA-N
MW389.39 g/mol
LogP3.19
Rot. Bonds6

About ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 7167151) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
PubChem CID7167151
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Nameethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O6S/c1-2-26-17(23)19-15(22)13-9-10-27-16(13)18-14(21)8-5-11-3-6-12(7-4-11)20(24)25/h3-10H,2H2,1H3,(H,18,21)(H,19,22,23)/b8-5+
InChIKeyABZRYQZEDRDIGE-VMPITWQZSA-N
XLogP3.19
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7521084
ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 121465085
(Z)-N-(3-cyanothiophen-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 42387606
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(E)-N-(2,6-diethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6061004
ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
ethyl 3-amino-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 89032908

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate (CID 7167151) is ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The InChIKey is ABZRYQZEDRDIGE-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-2-26-17(23)19-15(22)13-9-10-27-16(13)18-14(21)8-5-11-3-6-12(7-4-11)20(24)25/h3-10H,2H2,1H3,(H,18,21)(H,19,22,23)/b8-5+.
What are the key properties of ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 389.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7167151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).