[6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone

C21H17ClN2O2S — CID 142711765

IUPAC[6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone
SMILESCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(CCl)=NO)ccc21
InChIInChI=1S/C21H17ClN2O2S/c1-2-24-18-7-5-13(17(12-22)23-26)10-15(18)16-11-14(6-8-19(16)24)21(25)20-4-3-9-27-20/h3-11,26H,2,12H2,1H3
InChIKeyMGJVGBDTKLGBKJ-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.52
Rot. Bonds5

About [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone

[6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone (PubChem CID 142711765) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone
PubChem CID142711765
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name[6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone
SMILESCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(CCl)=NO)ccc21
InChIInChI=1S/C21H17ClN2O2S/c1-2-24-18-7-5-13(17(12-22)23-26)10-15(18)16-11-14(6-8-19(16)24)21(25)20-4-3-9-27-20/h3-11,26H,2,12H2,1H3
InChIKeyMGJVGBDTKLGBKJ-UHFFFAOYSA-N
XLogP5.52
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

[(E)-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]ethylideneamino] acetate
CID 89111826
2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one
CID 174482837
[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
CID 156761518
[9-(2-ethoxyethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
CID 118109530
[(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate
CID 59500062
[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate
CID 166654186
[9-ethyl-6-[(E)-N-hydroxy-C-propylcarbonimidoyl]carbazol-3-yl]-(2-methylphenyl)methanone
CID 155166271
[(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902034
[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[(9Z)-9-acetyloxyimino-9-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]nonyl]carbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59271180
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
(9-ethylcarbazol-3-yl)-(2-ethylphenyl)methanone
CID 141364067
[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59349774

Frequently Asked Questions

What is the IUPAC name of [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone (CID 142711765) is [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone is CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(CCl)=NO)ccc21.
What is the InChIKey of [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone?
The InChIKey is MGJVGBDTKLGBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-2-24-18-7-5-13(17(12-22)23-26)10-15(18)16-11-14(6-8-19(16)24)21(25)20-4-3-9-27-20/h3-11,26H,2,12H2,1H3.
What are the key properties of [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone?
[6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone has a molecular weight of 396.90 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 142711765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).