[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride

C21H24Cl3FN4O5S — CID 45260227

IUPAC[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C21H22ClFN4O5S.2ClH/c22-12-9-15-11(8-13(12)23)17(19(28)27(15)21(26)30)18(16-5-3-7-33-16)31-10-32-20(29)14(25)4-1-2-6-24;;/h3,5,7-9,14H,1-2,4,6,10,24-25H2,(H2,26,30);2*1H/b18-17+;;
InChIKeyWFTGHLRUGKRXBC-QIKYXUGXSA-N
MW569.87 g/mol
LogP3.65
Rot. Bonds9

About [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride

[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride (PubChem CID 45260227) has the molecular formula C21H24Cl3FN4O5S and a molecular weight of 569.87 g/mol. Its IUPAC name is [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride.

Molecular Properties

Compound Name[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride
PubChem CID45260227
Molecular FormulaC21H24Cl3FN4O5S
Molecular Weight569.87 g/mol
Exact Mass568.05
IUPAC Name[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C21H22ClFN4O5S.2ClH/c22-12-9-15-11(8-13(12)23)17(19(28)27(15)21(26)30)18(16-5-3-7-33-16)31-10-32-20(29)14(25)4-1-2-6-24;;/h3,5,7-9,14H,1-2,4,6,10,24-25H2,(H2,26,30);2*1H/b18-17+;;
InChIKeyWFTGHLRUGKRXBC-QIKYXUGXSA-N
XLogP3.65
TPSA150.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.87
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride?
The IUPAC name of [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride (CID 45260227) is [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride.
What is the SMILES notation for [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride?
The canonical SMILES for [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride is Cl.Cl.NCCCCC(N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1.
What is the InChIKey of [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride?
The InChIKey is WFTGHLRUGKRXBC-QIKYXUGXSA-N. The full InChI is InChI=1S/C21H22ClFN4O5S.2ClH/c22-12-9-15-11(8-13(12)23)17(19(28)27(15)21(26)30)18(16-5-3-7-33-16)31-10-32-20(29)14(25)4-1-2-6-24;;/h3,5,7-9,14H,1-2,4,6,10,24-25H2,(H2,26,30);2*1H/b18-17+;;.
What are the key properties of [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride?
[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride has a molecular weight of 569.87 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride is sourced from PubChem (CID 45260227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).