1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate

C22H18ClFN2O6S — CID 139754391

IUPAC1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate
SMILESCCC(C)OC(=O)C=CC(=O)OC(=C1C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C22H18ClFN2O6S/c1-3-11(2)31-17(27)6-7-18(28)32-20(16-5-4-8-33-16)19-12-9-14(24)13(23)10-15(12)26(21(19)29)22(25)30/h4-11H,3H2,1-2H3,(H2,25,30)
InChIKeyMPACSYXLCLMUKX-UHFFFAOYSA-N
MW492.91 g/mol
LogP4.28
Rot. Bonds6

About 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate

1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate (PubChem CID 139754391) has the molecular formula C22H18ClFN2O6S and a molecular weight of 492.91 g/mol. Its IUPAC name is 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate
PubChem CID139754391
Molecular FormulaC22H18ClFN2O6S
Molecular Weight492.91 g/mol
Exact Mass492.06
IUPAC Name1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate
SMILESCCC(C)OC(=O)C=CC(=O)OC(=C1C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C22H18ClFN2O6S/c1-3-11(2)31-17(27)6-7-18(28)32-20(16-5-4-8-33-16)19-12-9-14(24)13(23)10-15(12)26(21(19)29)22(25)30/h4-11H,3H2,1-2H3,(H2,25,30)
InChIKeyMPACSYXLCLMUKX-UHFFFAOYSA-N
XLogP4.28
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (E)-but-2-enedioate
CID 67691289
4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate
CID 67691664
4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 10530432
[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate
CID 10717892
1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate
CID 19735950
[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride
CID 45260227
3-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2,2,2-trichloroethyl) benzene-1,3-dicarboxylate
CID 10508087
[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10720880
benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate
CID 67691366
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
sodium;6-chloro-5-fluoro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxamide;hydride
CID 173323658
1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982

Frequently Asked Questions

What is the IUPAC name of 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate?
The IUPAC name of 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate (CID 139754391) is 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate.
What is the SMILES notation for 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate?
The canonical SMILES for 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate is CCC(C)OC(=O)C=CC(=O)OC(=C1C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1.
What is the InChIKey of 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate?
The InChIKey is MPACSYXLCLMUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O6S/c1-3-11(2)31-17(27)6-7-18(28)32-20(16-5-4-8-33-16)19-12-9-14(24)13(23)10-15(12)26(21(19)29)22(25)30/h4-11H,3H2,1-2H3,(H2,25,30).
What are the key properties of 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate?
1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate has a molecular weight of 492.91 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate is sourced from PubChem (CID 139754391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).