5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide

C27H30ClN5O3S — CID 142209603

IUPAC5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESC=C(C)/N=C(/C=C\C)N1CCCC(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)NCC1
InChIInChI=1S/C27H30ClN5O3S/c1-4-7-23(30-17(2)3)32-14-6-8-18(29-13-15-32)16-33-26(35)19-9-5-10-20(24(19)27(33)36)31-25(34)21-11-12-22(28)37-21/h4-5,7,9-12,18,29H,2,6,8,13-16H2,1,3H3,(H,31,34)/b7-4-,30-23-
InChIKeyJGTOSOGWPWXZPT-MDAFDSTKSA-N
MW540.09 g/mol
LogP4.81
Rot. Bonds6

About 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 142209603) has the molecular formula C27H30ClN5O3S and a molecular weight of 540.09 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID142209603
Molecular FormulaC27H30ClN5O3S
Molecular Weight540.09 g/mol
Exact Mass539.18
IUPAC Name5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESC=C(C)/N=C(/C=C\C)N1CCCC(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)NCC1
InChIInChI=1S/C27H30ClN5O3S/c1-4-7-23(30-17(2)3)32-14-6-8-18(29-13-15-32)16-33-26(35)19-9-5-10-20(24(19)27(33)36)31-25(34)21-11-12-22(28)37-21/h4-5,7,9-12,18,29H,2,6,8,13-16H2,1,3H3,(H,31,34)/b7-4-,30-23-
InChIKeyJGTOSOGWPWXZPT-MDAFDSTKSA-N
XLogP4.81
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

acetyl chloride;N-[2-[2-(1-acetylpiperidin-4-yl)ethyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;5-chloro-N-[1,3-dioxo-2-(2-piperidin-4-ylethyl)isoindol-4-yl]thiophene-2-carboxamide
CID 158179001
5-chloro-N-[1,3-dioxo-2-(2-piperidin-4-ylethyl)isoindol-4-yl]thiophene-2-carboxamide;5-chloro-N-[2-[2-(1-ethylpiperidin-4-yl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;iodoethane
CID 160645492
5-chloro-N-[2-[(4-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 143585294
tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid
CID 68996149
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824139
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
CID 158307621
5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337016
5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337106
N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162088898
5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 18440691
5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
CID 58820230
N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide
CID 20824178

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide (CID 142209603) is 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide is C=C(C)/N=C(/C=C\C)N1CCCC(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)NCC1.
What is the InChIKey of 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is JGTOSOGWPWXZPT-MDAFDSTKSA-N. The full InChI is InChI=1S/C27H30ClN5O3S/c1-4-7-23(30-17(2)3)32-14-6-8-18(29-13-15-32)16-33-26(35)19-9-5-10-20(24(19)27(33)36)31-25(34)21-11-12-22(28)37-21/h4-5,7,9-12,18,29H,2,6,8,13-16H2,1,3H3,(H,31,34)/b7-4-,30-23-.
What are the key properties of 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 540.09 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dioxo-2-[[1-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-1,4-diazocan-5-yl]methyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142209603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).