ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate

C16H15N3O4S — CID 121465085

IUPACethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C16H15N3O4S/c1-2-23-16(22)19-14(21)12-7-9-24-15(12)18-13(20)6-5-11-4-3-8-17-10-11/h3-10H,2H2,1H3,(H,18,20)(H,19,21,22)/b6-5+
InChIKeyAFLMFWFUBLSFPY-AATRIKPKSA-N
MW345.38 g/mol
LogP2.68
Rot. Bonds5

About ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 121465085) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
PubChem CID121465085
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Nameethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C16H15N3O4S/c1-2-23-16(22)19-14(21)12-7-9-24-15(12)18-13(20)6-5-11-4-3-8-17-10-11/h3-10H,2H2,1H3,(H,18,20)(H,19,21,22)/b6-5+
InChIKeyAFLMFWFUBLSFPY-AATRIKPKSA-N
XLogP2.68
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7167151
ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 78844739
ethyl N-[2-(pyrimidine-5-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121464823
ethyl N-[2-[(4-fluorobenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7167124
(E)-N-(2-ethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148246
ethyl N-[2-[(2,2-diphenylacetyl)amino]thiophene-3-carbonyl]carbamate
CID 7167159
ethyl N-[2-[(2,4-dimethylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7192459
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
ethyl N-[2-[[2-(4-methoxyphenyl)acetyl]amino]thiophene-3-carbonyl]carbamate
CID 8719049
ethyl N-[2-[(5-bromothiophene-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 7167142
propan-2-yl N-[4-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-2-pyridinyl]carbamate
CID 86582902
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate (CID 121465085) is ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)/C=C/c1cccnc1.
What is the InChIKey of ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The InChIKey is AFLMFWFUBLSFPY-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-23-16(22)19-14(21)12-7-9-24-15(12)18-13(20)6-5-11-4-3-8-17-10-11/h3-10H,2H2,1H3,(H,18,20)(H,19,21,22)/b6-5+.
What are the key properties of ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 345.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121465085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).