N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide

C16H15BrN2O3S — CID 9480421

IUPACN'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C16H15BrN2O3S/c1-2-22-12-5-3-11(4-6-12)16(21)19-18-15(20)10-8-13-7-9-14(17)23-13/h3-10H,2H2,1H3,(H,18,20)(H,19,21)/b10-8+
InChIKeyVPZIJAYMKNCZPQ-CSKARUKUSA-N
MW395.28 g/mol
LogP3.38
Rot. Bonds5

About N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide

N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide (PubChem CID 9480421) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide
PubChem CID9480421
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC NameN'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C16H15BrN2O3S/c1-2-22-12-5-3-11(4-6-12)16(21)19-18-15(20)10-8-13-7-9-14(17)23-13/h3-10H,2H2,1H3,(H,18,20)(H,19,21)/b10-8+
InChIKeyVPZIJAYMKNCZPQ-CSKARUKUSA-N
XLogP3.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9492707
4-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]ethoxy]-N-hydroxybenzamide
CID 87108893
(E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide
CID 55333982
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9327654
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314781
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 17227294
(2S)-2-(4-ethoxyphenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]propanehydrazide
CID 9428471
2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid
CID 9447749
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227672

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The IUPAC name of N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide (CID 9480421) is N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The canonical SMILES for N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide is CCOc1ccc(C(=O)NNC(=O)/C=C/c2ccc(Br)s2)cc1.
What is the InChIKey of N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide?
The InChIKey is VPZIJAYMKNCZPQ-CSKARUKUSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-2-22-12-5-3-11(4-6-12)16(21)19-18-15(20)10-8-13-7-9-14(17)23-13/h3-10H,2H2,1H3,(H,18,20)(H,19,21)/b10-8+.
What are the key properties of N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide?
N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide has a molecular weight of 395.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide is sourced from PubChem (CID 9480421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).