N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C16H17N3O4S — CID 6062175

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NN)cc1OC
InChIInChI=1S/C16H17N3O4S/c1-22-12-6-5-10(9-13(12)23-2)8-11(15(20)19-17)18-16(21)14-4-3-7-24-14/h3-9H,17H2,1-2H3,(H,18,21)(H,19,20)/b11-8+
InChIKeyNASQCRQPULOMCM-DHZHZOJOSA-N
MW347.40 g/mol
LogP1.53
Rot. Bonds6

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 6062175) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID6062175
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NN)cc1OC
InChIInChI=1S/C16H17N3O4S/c1-22-12-6-5-10(9-13(12)23-2)8-11(15(20)19-17)18-16(21)14-4-3-7-24-14/h3-9H,17H2,1-2H3,(H,18,21)(H,19,20)/b11-8+
InChIKeyNASQCRQPULOMCM-DHZHZOJOSA-N
XLogP1.53
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 4299332
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1128210
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 3093225
N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5023891
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7137633
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
N-[(E)-3-(2-methoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5442635
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-(2-carbamoyl-3-methoxyphenyl)thiophene-2-carboxamide
CID 177168105
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402037
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 6062175) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NN)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is NASQCRQPULOMCM-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-22-12-6-5-10(9-13(12)23-2)8-11(15(20)19-17)18-16(21)14-4-3-7-24-14/h3-9H,17H2,1-2H3,(H,18,21)(H,19,20)/b11-8+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 6062175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).