3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide

C13H11ClFN3O2S — CID 103405046

IUPAC3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2ccc(/C(N)=N/O)cc2F)c1Cl
InChIInChI=1S/C13H11ClFN3O2S/c1-6-5-21-11(10(6)14)13(19)17-9-3-2-7(4-8(9)15)12(16)18-20/h2-5,20H,1H3,(H2,16,18)(H,17,19)
InChIKeyFCOQWSAMYQAWOO-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.20
Rot. Bonds3

About 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide

3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide (PubChem CID 103405046) has the molecular formula C13H11ClFN3O2S and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
PubChem CID103405046
Molecular FormulaC13H11ClFN3O2S
Molecular Weight327.77 g/mol
Exact Mass327.02
IUPAC Name3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2ccc(/C(N)=N/O)cc2F)c1Cl
InChIInChI=1S/C13H11ClFN3O2S/c1-6-5-21-11(10(6)14)13(19)17-9-3-2-7(4-8(9)15)12(16)18-20/h2-5,20H,1H3,(H2,16,18)(H,17,19)
InChIKeyFCOQWSAMYQAWOO-UHFFFAOYSA-N
XLogP3.20
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamothioyl-2-chlorophenyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 107808410
3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 103400150
3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809864
3-chloro-N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404080
3-chloro-N-(2-cyano-4-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 103401716
N-(4-chloro-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333226
4-[(3-chlorothiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 80644550
N-(5-chloro-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333228
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
3-chloro-N-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 103402001
3-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809860
N-(2,4-difluorophenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156113

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide (CID 103405046) is 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)Nc2ccc(/C(N)=N/O)cc2F)c1Cl.
What is the InChIKey of 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The InChIKey is FCOQWSAMYQAWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2S/c1-6-5-21-11(10(6)14)13(19)17-9-3-2-7(4-8(9)15)12(16)18-20/h2-5,20H,1H3,(H2,16,18)(H,17,19).
What are the key properties of 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide has a molecular weight of 327.77 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103405046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).