1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate

C21H19ClFN3O7S — CID 19735950

IUPAC1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate
SMILESCC(OC(=O)OCC(=O)N(C)C)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C21H19ClFN3O7S/c1-10(33-21(30)31-9-16(27)25(2)3)32-18(15-5-4-6-34-15)17-11-7-13(23)12(22)8-14(11)26(19(17)28)20(24)29/h4-8,10H,9H2,1-3H3,(H2,24,29)/b18-17-
InChIKeyNHUAKHWURCAMHD-ZCXUNETKSA-N
MW511.92 g/mol
LogP3.44
Rot. Bonds6

About 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate

1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate (PubChem CID 19735950) has the molecular formula C21H19ClFN3O7S and a molecular weight of 511.92 g/mol. Its IUPAC name is 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate.

Molecular Properties

Compound Name1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate
PubChem CID19735950
Molecular FormulaC21H19ClFN3O7S
Molecular Weight511.92 g/mol
Exact Mass511.06
IUPAC Name1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate
SMILESCC(OC(=O)OCC(=O)N(C)C)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C21H19ClFN3O7S/c1-10(33-21(30)31-9-16(27)25(2)3)32-18(15-5-4-6-34-15)17-11-7-13(23)12(22)8-14(11)26(19(17)28)20(24)29/h4-8,10H,9H2,1-3H3,(H2,24,29)/b18-17-
InChIKeyNHUAKHWURCAMHD-ZCXUNETKSA-N
XLogP3.44
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate?
The IUPAC name of 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate (CID 19735950) is 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate.
What is the SMILES notation for 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate?
The canonical SMILES for 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate is CC(OC(=O)OCC(=O)N(C)C)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1.
What is the InChIKey of 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate?
The InChIKey is NHUAKHWURCAMHD-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H19ClFN3O7S/c1-10(33-21(30)31-9-16(27)25(2)3)32-18(15-5-4-6-34-15)17-11-7-13(23)12(22)8-14(11)26(19(17)28)20(24)29/h4-8,10H,9H2,1-3H3,(H2,24,29)/b18-17-.
What are the key properties of 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate?
1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate has a molecular weight of 511.92 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate is sourced from PubChem (CID 19735950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).